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

• ChemBase编号: 718880
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1cnc2c1cccc2)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C21H20FN5O/c1-14(18-11-24-27(15(18)2)17-7-5-6-16(22)10-17)25-21(28)12-26-13-23-19-8-3-4-9-20(19)26/h3-11,13-14H,12H2,1-2H3,(H,25,28)
• InChIKey: KUIHWMGHRMFWJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.256521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6715243
• LogD (pH = 7.4): 2.9416108
• Log P: 2.9470267
• 摩尔折射率: 105.4279 cm^3
• 极化性: 41.297405 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.95
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5