N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(dimethylamino)-2-(2-fluorophenyl)-N-methylacetamide

• ChemBase编号: 462176
• 分子式: C20H29FN4O
• 平均质量: 360.4688632
• 单一同位素质量: 360.23253979
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)C(c1c(F)cccc1)N(C)C)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1F)N(C)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C20H29FN4O/c1-13(2)25-15(4)17(14(3)22-25)12-24(7)20(26)19(23(5)6)16-10-8-9-11-18(16)21/h8-11,13,19H,12H2,1-7H3
• InChIKey: YDURXBOSWVIUMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(dimethylamino)-2-(2-fluorophenyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7701893
• LogD (pH = 7.4): 2.6103306
• Log P: 2.6443412
• 摩尔折射率: 114.6872 cm^3
• 极化性: 39.12842 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: 3.09
• LOG S: -4.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6