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

• ChemBase编号: 631575
• 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)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1n[nH]c(c1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN6O3/c1-15-8-19(29-28-15)12-30(2)24(33)20-9-18(27-22(32)13-34-3)10-21-23(20)31(14-26-21)11-16-4-6-17(25)7-5-16/h4-10,14H,11-13H2,1-3H3,(H,27,32)(H,28,29)
• InChIKey: ODKQOWYZWLPXGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.370842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9590051
• LogD (pH = 7.4): 2.0207586
• Log P: 2.0216267
• 摩尔折射率: 127.8099 cm^3
• 极化性: 47.77962 Å^3
• 极化表面积: 105.14 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: 2
• Log P: 2.14
• LOG S: -5.65
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 7