N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 735484
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(N(CCc1cc(c(cc1)OC)OC)C)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: COc1cc(CCN(C(=O)c2ccc(cc2)c2n[nH]cc2)C)ccc1OC
• InChI: InChI=1S/C21H23N3O3/c1-24(13-11-15-4-9-19(26-2)20(14-15)27-3)21(25)17-7-5-16(6-8-17)18-10-12-22-23-18/h4-10,12,14H,11,13H2,1-3H3,(H,22,23)
• InChIKey: NFMQICNMBYCBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3061411
• LogD (pH = 7.4): 3.3062878
• Log P: 3.3062897
• 摩尔折射率: 105.6754 cm^3
• 极化性: 41.07316 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 7