1-{4-[5-(1H-imidazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}-1H-pyrazole

• ChemBase ID: 515933
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: c12C(N(Cc3ncc[nH]3)CCc1[nH]cn2)c1ccc(n2nccc2)cc1
• Canonical SMILES: c1cnn(c1)c1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1[nH]ccn1
• InChI: InChI=1S/C19H19N7/c1-7-24-26(10-1)15-4-2-14(3-5-15)19-18-16(22-13-23-18)6-11-25(19)12-17-20-8-9-21-17/h1-5,7-10,13,19H,6,11-12H2,(H,20,21)(H,22,23)
• InChIKey: DZRVBNNNHCWAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[5-(1H-imidazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}-1H-pyrazole
• IUPAC Traditional name: 1-{4-[5-(1H-imidazol-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]phenyl}pyrazole
• Synonyms: 5-(1H-imidazol-2-ylmethyl)-4-[4-(1H-pyrazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08857501
• LogD (pH = 7.4): 1.2381068
• Log P: 1.31025
• Molar Refractivity: 99.9448 cm^3
• Polarizability: 38.29921 Å^3
• Polar Surface Area: 78.42 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: 0.72
• LOG S: -2.33
• Polar Surface Area: 78.42 Å^2
• Rotatable Bonds: 4