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

• ChemBase编号: 514721
• 分子式: C26H27FN6O3
• 平均质量: 490.5293832
• 单一同位素质量: 490.21286697
• SMILES: n1(c(nc2c1c(C(=O)NCc1c(n[nH]c1)c1ccc(cc1)F)cc(c2)NC(=O)COC)C1CCC1)C
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1c[nH]nc1c1ccc(cc1)F)C)C1CCC1
• InChI: InChI=1S/C26H27FN6O3/c1-33-24-20(26(35)28-12-17-13-29-32-23(17)15-6-8-18(27)9-7-15)10-19(30-22(34)14-36-2)11-21(24)31-25(33)16-4-3-5-16/h6-11,13,16H,3-5,12,14H2,1-2H3,(H,28,35)(H,29,32)(H,30,34)
• InChIKey: CPGSBSGLZCXVEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.367921
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.0334456
• LogD (pH = 7.4): 3.1708493
• Log P: 3.1729496
• 摩尔折射率: 134.8782 cm^3
• 极化性: 52.05544 Å^3
• 极化表面积: 113.93 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: 6
• 质子供体: 3
• Log P: 3.48
• LOG S: -6.57
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 7