1-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 862668
• 分子式: C16H13F3N4O
• 平均质量: 334.2958296
• 单一同位素质量: 334.10414572
• SMILES: C(NC(=O)c1cc2ncn(c2cc1)C)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)ncn2C)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H13F3N4O/c1-23-9-21-12-8-10(5-6-13(12)23)15(24)22-14(16(17,18)19)11-4-2-3-7-20-11/h2-9,14H,1H3,(H,22,24)
• InChIKey: YFTAMSLCHYCKBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.143287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2329118
• LogD (pH = 7.4): 2.3048184
• Log P: 2.3128216
• 摩尔折射率: 80.9692 cm^3
• 极化性: 30.836517 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4