3-(1H-1,3-benzodiazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 655896
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(nc2c([nH]1)CCN(C(=O)CCn1cnc3c1cccc3)C2)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C19H19N7O/c27-18(6-8-26-12-20-15-3-1-2-4-17(15)26)25-7-5-14-16(11-25)24-19(23-14)13-9-21-22-10-13/h1-4,9-10,12H,5-8,11H2,(H,21,22)(H,23,24)
• InChIKey: SDGZDMVBBHGJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• Synonyms: 5-[3-(1H-benzimidazol-1-yl)propanoyl]-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.113624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.17237605
• LogD (pH = 7.4): 0.5782349
• Log P: 0.58620304
• Molar Refractivity: 111.3965 cm^3
• Polarizability: 39.657146 Å^3
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.33
• LOG S: -2.97
• Polar Surface Area: 95.49 Å^2
• Rotatable Bonds: 4