2-(2,5-dimethoxyphenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 489630
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n1(nccc1)c1ccc(CN(C(=O)Cc2c(ccc(c2)OC)OC)C)cc1
• Canonical SMILES: COc1ccc(cc1CC(=O)N(Cc1ccc(cc1)n1cccn1)C)OC
• InChI: InChI=1S/C21H23N3O3/c1-23(15-16-5-7-18(8-6-16)24-12-4-11-22-24)21(25)14-17-13-19(26-2)9-10-20(17)27-3/h4-13H,14-15H2,1-3H3
• InChIKey: ZGHKRMWZIFQVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7462955
• LogD (pH = 7.4): 2.746352
• Log P: 2.7463527
• 摩尔折射率: 104.8819 cm^3
• 极化性: 40.601604 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.04
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7