3-[5-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]pyridine

• ChemBase编号: 732402
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C20H17N7O/c28-20(18-13-27(25-24-18)15-6-2-1-3-7-15)26-10-8-16-17(12-26)23-19(22-16)14-5-4-9-21-11-14/h1-7,9,11,13H,8,10,12H2,(H,22,23)
• InChIKey: NDKYJKAKHMIYQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4188453
• LogD (pH = 7.4): 1.5851673
• Log P: 1.5877922
• 摩尔折射率: 114.5639 cm^3
• 极化性: 39.939182 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: 0.49
• LOG S: -2.33
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3