N-(2,4-dimethoxyphenyl)-2-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase编号: 696291
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)CC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)Cc1nc(nn1c1cccc(c1)C)C
• InChI: InChI=1S/C20H22N4O3/c1-13-6-5-7-15(10-13)24-19(21-14(2)23-24)12-20(25)22-17-9-8-16(26-3)11-18(17)27-4/h5-11H,12H2,1-4H3,(H,22,25)
• InChIKey: REBHESISBFORFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-2-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]acetamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-2-[5-methyl-2-(3-methylphenyl)-1,2,4-triazol-3-yl]acetamide
• 别名: N-(2,4-dimethoxyphenyl)-2-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.549015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4749668
• LogD (pH = 7.4): 3.4749858
• Log P: 3.474989
• 摩尔折射率: 105.2479 cm^3
• 极化性: 39.55697 Å^3
• 极化表面积: 78.27 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.04
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6