N-[1-(3,5-difluorophenyl)cyclopropyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

• ChemBase编号: 759132
• 分子式: C21H19F2N3O
• 平均质量: 367.3918664
• 单一同位素质量: 367.14961868
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NC2(c3cc(cc(c3)F)F)CC2)cc1
• Canonical SMILES: Fc1cc(F)cc(c1)C1(CC1)NC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H19F2N3O/c1-13-9-14(2)26(25-13)19-5-3-15(4-6-19)20(27)24-21(7-8-21)16-10-17(22)12-18(23)11-16/h3-6,9-12H,7-8H2,1-2H3,(H,24,27)
• InChIKey: OWAXMXWTHJUARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)cyclopropyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)cyclopropyl]-4-(3,5-dimethylpyrazol-1-yl)benzamide
• 别名: N-[1-(3,5-difluorophenyl)cyclopropyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.738142
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8622077
• LogD (pH = 7.4): 3.8635056
• Log P: 3.8635225
• 摩尔折射率: 100.2822 cm^3
• 极化性: 37.475407 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.12
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4