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

• ChemBase编号: 387951
• 分子式: C25H27FN6O3
• 平均质量: 478.5186832
• 单一同位素质量: 478.21286697
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1cn(nc1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H27FN6O3/c1-16-18(13-31(3)29-16)12-30(2)25(34)21-9-20(28-23(33)14-35-4)10-22-24(21)32(15-27-22)11-17-5-7-19(26)8-6-17/h5-10,13,15H,11-12,14H2,1-4H3,(H,28,33)
• InChIKey: MPQLBWBLUQZKNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9323218
• LogD (pH = 7.4): 1.9947625
• Log P: 1.9956397
• 摩尔折射率: 142.9899 cm^3
• 极化性: 49.534466 Å^3
• 极化表面积: 94.28 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: 1
• Log P: 2.1
• LOG S: -5.52
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7