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

• ChemBase编号: 642884
• 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)N(CCc1cn(nc1)C)C)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)N(CCc1cnn(c1)C)C)c1ccccc1F
• InChI: InChI=1S/C25H27FN6O2/c1-5-32-23-21(28-16(2)33)12-18(25(34)30(3)11-10-17-14-27-31(4)15-17)13-22(23)29-24(32)19-8-6-7-9-20(19)26/h6-9,12-15H,5,10-11H2,1-4H3,(H,28,33)
• InChIKey: MYFLHTHITMBPML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.457979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9737675
• LogD (pH = 7.4): 2.9840214
• Log P: 2.9841573
• 摩尔折射率: 151.9376 cm^3
• 极化性: 49.573887 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 2.77
• LOG S: -6.78
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6