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

• ChemBase编号: 541228
• 分子式: C24H25FN6O2
• 平均质量: 448.4927032
• 单一同位素质量: 448.20230229
• SMILES: n1(c2c(nc1)cc(C(=O)N(Cc1c(nn(c1)C)C)C)cc2NC(=O)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(cn2)Cc1ccc(cc1)F)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C24H25FN6O2/c1-15-19(13-30(4)28-15)12-29(3)24(33)18-9-21-23(22(10-18)27-16(2)32)31(14-26-21)11-17-5-7-20(25)8-6-17/h5-10,13-14H,11-12H2,1-4H3,(H,27,32)
• InChIKey: UKXLSRGMJVSRKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4457655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.089014
• LogD (pH = 7.4): 2.1686146
• Log P: 2.1697612
• 摩尔折射率: 136.5365 cm^3
• 极化性: 46.985016 Å^3
• 极化表面积: 85.05 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: 1
• Log P: 2.45
• LOG S: -6.45
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6