N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-7-acetamido-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 354395
• 分子式: C25H27FN6O2
• 平均质量: 462.5192832
• 单一同位素质量: 462.21795235
• SMILES: c1(n(c2c(n1)cc(C(=O)NC(c1c(nn(c1)C)C)C)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)NC(c1cn(nc1C)C)C)c1ccccc1F
• InChI: InChI=1S/C25H27FN6O2/c1-6-32-23-21(28-16(4)33)11-17(25(34)27-14(2)19-13-31(5)30-15(19)3)12-22(23)29-24(32)18-9-7-8-10-20(18)26/h7-14H,6H2,1-5H3,(H,27,34)(H,28,33)
• InChIKey: AYRPDTXBNUAFPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0085917
• LogD (pH = 7.4): 3.0196192
• Log P: 3.0197654
• 摩尔折射率: 151.2962 cm^3
• 极化性: 49.492226 Å^3
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.88
• LOG S: -7.28
• 极化表面积: 93.84 Å^2
• 可自由旋转的化学键: 5