5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 425629
• 分子式: C15H12F3N5O
• 平均质量: 335.2838896
• 单一同位素质量: 335.09939469
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1Cc3c([nH]cn3)CC1)c2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H12F3N5O/c16-15(17,18)14-21-10-2-1-8(5-11(10)22-14)13(24)23-4-3-9-12(6-23)20-7-19-9/h1-2,5,7H,3-4,6H2,(H,19,20)(H,21,22)
• InChIKey: XANDRJBHBGHTHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.12
• LOG S: -3.06
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 79.6339 cm^3
• 极化性: 29.82036 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.732812
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.69999176
• LogD (pH = 7.4): 1.1975964
• Log P: 1.231553