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

• ChemBase编号: 540414
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(nccc1)c1cc(CN(C(=O)CN(c2ccccc2)C)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CN(c1ccccc1)C
• InChI: InChI=1S/C20H22N4O/c1-22(18-9-4-3-5-10-18)16-20(25)23(2)15-17-8-6-11-19(14-17)24-13-7-12-21-24/h3-14H,15-16H2,1-2H3
• InChIKey: JQSVOOJXSOAPAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578583
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0099165
• LogD (pH = 7.4): 3.0099733
• Log P: 3.0099742
• 摩尔折射率: 101.1611 cm^3
• 极化性: 38.571754 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: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.03
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6