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

• ChemBase编号: 565680
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1c1cccc(c1)OC)SCCN(C)C
• InChI: InChI=1S/C22H27N5O3S/c1-26(2)12-13-31-22-25-24-20(27(22)17-6-5-7-19(14-17)30-4)15-23-21(28)16-8-10-18(29-3)11-9-16/h5-11,14H,12-13,15H2,1-4H3,(H,23,28)
• InChIKey: SIKXWOHBVQWCPD-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]-4-methoxybenzamide
• IUPAC传统名: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
• 别名: N-{[5-{[2-(dimethylamino)ethyl]thio}-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.872097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.39204744
• LogD (pH = 7.4): 1.3724179
• Log P: 2.4039984
• 摩尔折射率: 135.5182 cm^3
• 极化性: 47.80028 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.48
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7