7-acetamido-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 560079
• 分子式: C25H21F4N5O2
• 平均质量: 499.4601528
• 单一同位素质量: 499.16313782
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCc3cc(C(F)(F)F)cc(c3)F)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C25H21F4N5O2/c1-15(35)33-22-11-17(24(36)31-13-16-8-18(25(27,28)29)12-19(26)9-16)10-21-23(22)34(14-32-21)7-5-20-4-2-3-6-30-20/h2-4,6,8-12,14H,5,7,13H2,1H3,(H,31,36)(H,33,35)
• InChIKey: NFZOGIWUEQQROT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-acetamido-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-acetamido-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 7-(acetylamino)-N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.442709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0387151
• LogD (pH = 7.4): 3.3601289
• Log P: 3.3655157
• 摩尔折射率: 126.1389 cm^3
• 极化性: 46.7602 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -7.62
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7