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

• ChemBase编号: 403772
• 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(Cc1cn(nc1)C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1cnn(c1)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN6O3/c1-29(11-17-10-27-30(2)12-17)24(33)20-8-19(28-22(32)14-34-3)9-21-23(20)31(15-26-21)13-16-4-6-18(25)7-5-16/h4-10,12,15H,11,13-14H2,1-3H3,(H,28,32)
• InChIKey: ROFZJOHJNZNBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)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): 1.8015759
• LogD (pH = 7.4): 1.8634002
• Log P: 1.8642695
• 摩尔折射率: 138.3984 cm^3
• 极化性: 47.776978 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: 1.89
• LOG S: -5.58
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7