4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-phenyl-1H-pyrazol-3-yl)pyridine

• ChemBase编号: 862016
• 分子式: C20H18N6
• 平均质量: 342.39712
• 单一同位素质量: 342.15929461
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)C1c2nc[nH]c2CCN1
• Canonical SMILES: c1ccc(cc1)n1nc(c(c1)C1NCCc2c1nc[nH]2)c1ccncc1
• InChI: InChI=1S/C20H18N6/c1-2-4-15(5-3-1)26-12-16(18(25-26)14-6-9-21-10-7-14)19-20-17(8-11-22-19)23-13-24-20/h1-7,9-10,12-13,19,22H,8,11H2,(H,23,24)
• InChIKey: CNEWDWFEWHIPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-phenyl-1H-pyrazol-3-yl)pyridine
• IUPAC传统名: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-phenylpyrazol-3-yl)pyridine
• 别名: 4-(1-phenyl-3-pyridin-4-yl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.942449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3925728
• LogD (pH = 7.4): 1.7749507
• Log P: 2.0634358
• 摩尔折射率: 100.363 cm^3
• 极化性: 40.15607 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -1.8
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 3