2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 567157
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1nc(n2cnnc2)ccc1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H17N7O/c28-20(17-7-4-8-18(23-17)27-12-21-22-13-27)26-10-9-16-15(11-26)19(25-24-16)14-5-2-1-3-6-14/h1-8,12-13H,9-11H2,(H,24,25)
• InChIKey: GUEGYCMVCAATCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6293128
• LogD (pH = 7.4): 1.6295049
• Log P: 1.6295074
• 摩尔折射率: 117.2407 cm^3
• 极化性: 39.94425 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3