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1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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ChemBase ID:
398704
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Molecular Formular:
C21H34N6
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Molecular Mass:
370.53486
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Monoisotopic Mass:
370.28449512
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SMILES and InChIs
SMILES:
C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1c(n(nc1)CCC)C)CC2
Canonical SMILES:
CCCN1CCc2c(C31CCN(CC3)Cc1cnn(c1C)CCC)nc[nH]2
InChI:
InChI=1S/C21H34N6/c1-4-9-26-11-6-19-20(23-16-22-19)21(26)7-12-25(13-8-21)15-18-14-24-27(10-5-2)17(18)3/h14,16H,4-13,15H2,1-3H3,(H,22,23)
InChIKey:
IZBRMPPBUIHYSX-UHFFFAOYSA-N
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Cite this record
CBID:398704 http://www.chembase.cn/molecule-398704.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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IUPAC Traditional name
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1'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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Synonyms
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1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.955425
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.7559203
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LogD (pH = 7.4)
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0.95040584
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Log P
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1.974341
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Molar Refractivity
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123.0326 cm3
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Polarizability
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42.521996 Å3
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Polar Surface Area
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52.98 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.0
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LOG S
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-2.6
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Polar Surface Area
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52.98 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent