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

• ChemBase编号: 325920
• 分子式: C24H25FN6O3
• 平均质量: 464.4921032
• 单一同位素质量: 464.19721691
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1nn(c(c1)C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1nn(c(c1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN6O3/c1-15-8-19(29-30(15)2)11-26-24(33)20-9-18(28-22(32)13-34-3)10-21-23(20)31(14-27-21)12-16-4-6-17(25)7-5-16/h4-10,14H,11-13H2,1-3H3,(H,26,33)(H,28,32)
• InChIKey: RUHRFQOTCTWUIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-1,3-benzodiazole-4-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8568124
• LogD (pH = 7.4): 1.9207253
• Log P: 1.9216267
• 摩尔折射率: 138.1292 cm^3
• 极化性: 47.70113 Å^3
• 极化表面积: 103.07 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: 7
• 质子供体: 2
• Log P: 2.42
• LOG S: -6.46
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7