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

• ChemBase编号: 753221
• 分子式: C21H20N6
• 平均质量: 356.4237
• 单一同位素质量: 356.17494467
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cnccc1)Cc1n(ncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nccc1CN1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C21H20N6/c1-2-6-17(7-3-1)27-18(8-11-25-27)14-26-12-9-19-20(24-15-23-19)21(26)16-5-4-10-22-13-16/h1-8,10-11,13,15,21H,9,12,14H2,(H,23,24)
• InChIKey: JXGDSBCZUGKWCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.217453
• LogD (pH = 7.4): 2.0084405
• Log P: 2.0578823
• 摩尔折射率: 105.3836 cm^3
• 极化性: 40.601505 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: 0.84
• LOG S: -0.21
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4