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

• ChemBase编号: 639352
• 分子式: C21H23ClN4O3S
• 平均质量: 446.95032
• 单一同位素质量: 446.1179393
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c(cc1)OC)OC)SCc1cc(Cl)ccc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN4O3S/c1-26-19(24-25-21(26)30-13-14-5-4-6-16(22)11-14)9-10-23-20(27)15-7-8-17(28-2)18(12-15)29-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,23,27)
• InChIKey: XIILULCELWZKMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.712162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4487786
• LogD (pH = 7.4): 3.4488325
• Log P: 3.4488332
• 摩尔折射率: 121.365 cm^3
• 极化性: 45.576427 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -6.93
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7