5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 363974
• 分子式: C25H21F4N5O2
• 平均质量: 499.4601528
• 单一同位素质量: 499.16313782
• SMILES: c1(n(c2c(C(=O)NC(C(F)(F)F)c3ncccc3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NC(C(F)(F)F)c1ccccn1)c1ccccc1F
• InChI: InChI=1S/C25H21F4N5O2/c1-3-34-21-17(24(36)33-22(25(27,28)29)19-10-6-7-11-30-19)12-15(31-14(2)35)13-20(21)32-23(34)16-8-4-5-9-18(16)26/h4-13,22H,3H2,1-2H3,(H,31,35)(H,33,36)
• InChIKey: PUAJHMCBYIMSCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.965025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0575466
• LogD (pH = 7.4): 4.0642686
• Log P: 4.074812
• 摩尔折射率: 135.8988 cm^3
• 极化性: 47.486263 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.81
• LOG S: -7.84
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5