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5-methyl-1'-[3-(1H-pyrazol-1-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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ChemBase ID:
470444
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Molecular Formular:
C21H24N6O
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Molecular Mass:
376.45486
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Monoisotopic Mass:
376.20115942
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SMILES and InChIs
SMILES:
C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc(n3nccc3)ccc1)CC2
Canonical SMILES:
CN1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)n1cccn1)nc[nH]2
InChI:
InChI=1S/C21H24N6O/c1-25-11-6-18-19(23-15-22-18)21(25)7-12-26(13-8-21)20(28)16-4-2-5-17(14-16)27-10-3-9-24-27/h2-5,9-10,14-15H,6-8,11-13H2,1H3,(H,22,23)
InChIKey:
YOKZCMDOGRUNDG-UHFFFAOYSA-N
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Cite this record
CBID:470444 http://www.chembase.cn/molecule-470444.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-methyl-1'-[3-(1H-pyrazol-1-yl)benzoyl]-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-methyl-1'-[3-(pyrazol-1-yl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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Synonyms
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5-methyl-1'-[3-(1H-pyrazol-1-yl)benzoyl]-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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12.95562
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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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-0.70691925
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LogD (pH = 7.4)
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0.69063544
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Log P
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1.0306731
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Molar Refractivity
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109.1251 cm3
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Polarizability
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41.364853 Å3
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Polar Surface Area
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70.05 Å2
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Rotatable Bonds
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2
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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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0.5
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LOG S
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-2.37
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Polar Surface Area
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70.05 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent