2-[(dimethylcarbamoyl)amino]-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 786270
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(nccc1)c1cc(CN(C(=O)CNC(=O)N(C)C)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CNC(=O)N(C)C
• InChI: InChI=1S/C16H21N5O2/c1-19(2)16(23)17-11-15(22)20(3)12-13-6-4-7-14(10-13)21-9-5-8-18-21/h4-10H,11-12H2,1-3H3,(H,17,23)
• InChIKey: SDOCDUZWMHCDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylcarbamoyl)amino]-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[(dimethylcarbamoyl)amino]-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N~2~-[(dimethylamino)carbonyl]-N~1~-methyl-N~1~-[3-(1H-pyrazol-1-yl)benzyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.790931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23582165
• LogD (pH = 7.4): 0.23587805
• Log P: 0.23587878
• 摩尔折射率: 88.5072 cm^3
• 极化性: 33.848644 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.13
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5