3-{5-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}pyridine

• ChemBase编号: 366744
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)c1ccc(n3cnnc3)cc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H17N7O/c28-20(14-3-5-16(6-4-14)27-12-22-23-13-27)26-9-7-17-18(11-26)25-19(24-17)15-2-1-8-21-10-15/h1-6,8,10,12-13H,7,9,11H2,(H,24,25)
• InChIKey: BWDQQGFBRWPIDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.44976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13062385
• LogD (pH = 7.4): 0.29708537
• Log P: 0.29971203
• 摩尔折射率: 126.3818 cm^3
• 极化性: 39.93469 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: 0.02
• LOG S: -3.23
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3