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

• ChemBase编号: 314455
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1(ncc(c1)CN(C(=O)CNC(=O)N(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CNC(=O)N(C)C)C
• InChI: InChI=1S/C17H23N5O3/c1-20(2)17(24)18-10-16(23)21(3)11-13-9-19-22(12-13)14-6-5-7-15(8-14)25-4/h5-9,12H,10-11H2,1-4H3,(H,18,24)
• InChIKey: VDKRGFTYEIQGJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.07817623
• LogD (pH = 7.4): 0.078207105
• Log P: 0.07820752
• 摩尔折射率: 94.9704 cm^3
• 极化性: 36.380302 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6