2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 677690
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(c(c1C)CC(=O)N(C(c1ncncc1)C)C)C)c1ccccc1
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-14-18(15(2)25(23-14)17-8-6-5-7-9-17)12-20(26)24(4)16(3)19-10-11-21-13-22-19/h5-11,13,16H,12H2,1-4H3
• InChIKey: BYZBWNOOOVHCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methyl-N-[1-(4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1184287
• LogD (pH = 7.4): 2.119341
• Log P: 2.1193526
• 摩尔折射率: 102.3327 cm^3
• 极化性: 39.14642 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.93
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5