2-(dimethylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 551008
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1(ncc(c1)CN(C(=O)CN(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CN(C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-18(2)12-16(21)19(3)10-13-9-17-20(11-13)14-6-5-7-15(8-14)22-4/h5-9,11H,10,12H2,1-4H3
• InChIKey: IDJQCWMPQFEKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: N~1~-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0291808
• LogD (pH = 7.4): 0.60774916
• Log P: 0.96118265
• 摩尔折射率: 87.1258 cm^3
• 极化性: 33.70271 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.03
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6