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

• ChemBase编号: 508726
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(ncc(c1)CN(C(=O)CN(c1ccccc1)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CN(c1ccccc1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-23(18-8-5-4-6-9-18)16-21(26)24(2)14-17-13-22-25(15-17)19-10-7-11-20(12-19)27-3/h4-13,15H,14,16H2,1-3H3
• InChIKey: FXWPHEHVNPDWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-[methyl(phenyl)amino]acetamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-[methyl(phenyl)amino]acetamide
• 别名: N~1~-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N~1~,N~2~-dimethyl-N~2~-phenylglycinamide

理论计算性质

JChem

• Acid pKa: 18.577538
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8522713
• LogD (pH = 7.4): 2.8523026
• Log P: 2.8523028
• 摩尔折射率: 107.6243 cm^3
• 极化性: 41.07553 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.92
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7