N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 703912
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: C1(C(C1)(C)C)(C(=O)NCCn1nc(c(c1C)CC)C)c1ccc(cc1)F
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C21H28FN3O/c1-6-18-14(2)24-25(15(18)3)12-11-23-19(26)21(13-20(21,4)5)16-7-9-17(22)10-8-16/h7-10H,6,11-13H2,1-5H3,(H,23,26)
• InChIKey: XKJRIJSUHADLQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.38

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.940558
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9087396
• LogD (pH = 7.4): 3.9112408
• Log P: 3.9112728
• 摩尔折射率: 112.9737 cm^3
• 极化性: 38.72193 Å^3
• 极化表面积: 46.92 Å^2