N-cyclopropyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 376599
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)C(c1c(F)cccc1)N(C)C)C1CC1
• Canonical SMILES: CN(C(c1ccccc1F)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H27FN4O/c1-13-17(14(2)24(5)22-13)12-25(15-10-11-15)20(26)19(23(3)4)16-8-6-7-9-18(16)21/h6-9,15,19H,10-12H2,1-5H3
• InChIKey: MBCFYSFMFOZVLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-[(trimethylpyrazol-4-yl)methyl]acetamide
• 别名: N-cyclopropyl-2-(dimethylamino)-2-(2-fluorophenyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4628708
• LogD (pH = 7.4): 2.3025749
• Log P: 2.3365228
• 摩尔折射率: 112.731 cm^3
• 极化性: 38.40462 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6