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

• ChemBase编号: 390627
• 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(CCc1cn(nc1)C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CCc1cnn(c1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H27FN6O3/c1-30(9-8-18-12-28-31(2)13-18)25(34)21-10-20(29-23(33)15-35-3)11-22-24(21)32(16-27-22)14-17-4-6-19(26)7-5-17/h4-7,10-13,16H,8-9,14-15H2,1-3H3,(H,29,33)
• InChIKey: ZMMCOPIHUMZUSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.374327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0897014
• LogD (pH = 7.4): 2.1520534
• Log P: 2.1529307
• 摩尔折射率: 143.1534 cm^3
• 极化性: 49.614616 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.89
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 8