2-{[4-(1-phenyl-1H-pyrazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine

• ChemBase编号: 782039
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2ncccc2)n(ncc1)c1ccccc1
• Canonical SMILES: c1ccc(nc1)CN1CCc2c(C1c1ccnn1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H20N6/c1-2-7-17(8-3-1)27-19(9-12-25-27)21-20-18(23-15-24-20)10-13-26(21)14-16-6-4-5-11-22-16/h1-9,11-12,15,21H,10,13-14H2,(H,23,24)
• InChIKey: YASKUHXNZIDIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-phenyl-1H-pyrazol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• IUPAC传统名: 2-{[4-(2-phenylpyrazol-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridine
• 别名: 4-(1-phenyl-1H-pyrazol-5-yl)-5-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.922005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3509154
• LogD (pH = 7.4): 2.0963376
• Log P: 2.1393542
• 摩尔折射率: 104.8614 cm^3
• 极化性: 40.60242 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -0.2
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4