N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 578846
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: c1(nc2c([nH]1)ccc(C(=O)NC(C1CC1)c1nc(ccc1)C)c2)C(F)(F)F
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O/c1-10-3-2-4-14(23-10)16(11-5-6-11)26-17(27)12-7-8-13-15(9-12)25-18(24-13)19(20,21)22/h2-4,7-9,11,16H,5-6H2,1H3,(H,24,25)(H,26,27)
• InChIKey: DGRKYOKQLVEFRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.742026
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.231294
• LogD (pH = 7.4): 3.2835252
• Log P: 3.30139
• 摩尔折射率: 92.6068 cm^3
• 极化性: 35.598057 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.03
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5