N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 569263
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: n1(c(nnc1CNC(=O)CCc1c(OC)cccc1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)CCc2ccccc2OC)nnc1SCCN(C)C
• InChI: InChI=1S/C24H31N5O3S/c1-28(2)14-15-33-24-27-26-22(29(24)19-9-7-10-20(16-19)31-3)17-25-23(30)13-12-18-8-5-6-11-21(18)32-4/h5-11,16H,12-15,17H2,1-4H3,(H,25,30)
• InChIKey: KFMNYYLSBQXBGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyphenyl)propanamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.370321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.032685727
• LogD (pH = 7.4): 1.7971504
• Log P: 2.8287323
• 摩尔折射率: 144.1706 cm^3
• 极化性: 51.70009 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.69
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 9