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5-butyl-1'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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ChemBase ID:
470384
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Molecular Formular:
C20H32N6
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Molecular Mass:
356.50828
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Monoisotopic Mass:
356.26884505
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SMILES and InChIs
SMILES:
C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1c(n(nc1)C)C)CC2
Canonical SMILES:
CCCCN1CCc2c(C31CCN(CC3)Cc1cnn(c1C)C)nc[nH]2
InChI:
InChI=1S/C20H32N6/c1-4-5-9-26-10-6-18-19(22-15-21-18)20(26)7-11-25(12-8-20)14-17-13-23-24(3)16(17)2/h13,15H,4-12,14H2,1-3H3,(H,21,22)
InChIKey:
HFAUNFXXPUIYOM-UHFFFAOYSA-N
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Cite this record
CBID:470384 http://www.chembase.cn/molecule-470384.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-butyl-1'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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IUPAC Traditional name
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5-butyl-1'-[(1,5-dimethylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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Synonyms
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5-butyl-1'-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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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12.955426
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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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-2.1933692
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LogD (pH = 7.4)
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0.49671206
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Log P
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1.5395794
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Molar Refractivity
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118.361 cm3
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Polarizability
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40.67904 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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5
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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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1.47
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LOG S
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-2.05
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Polar Surface Area
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52.98 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent