2-(1H-1,3-benzodiazol-1-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

• ChemBase编号: 632463
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n1(cnc2c1cccc2)C(C(=O)N(Cc1c([nH]nc1)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)C(n1cnc2c1cccc2)C)C
• InChI: InChI=1S/C21H20FN5O/c1-14(27-13-23-18-5-3-4-6-19(18)27)21(28)26(2)12-16-11-24-25-20(16)15-7-9-17(22)10-8-15/h3-11,13-14H,12H2,1-2H3,(H,24,25)
• InChIKey: RPZILJZQBVKOOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methylpropanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.587788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6440504
• LogD (pH = 7.4): 2.9037898
• Log P: 2.9089227
• 摩尔折射率: 105.5894 cm^3
• 极化性: 42.05102 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.53
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5