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

• ChemBase编号: 649627
• 分子式: C22H25ClN4O4S
• 平均质量: 476.9763
• 单一同位素质量: 476.12850398
• SMILES: n1(c(nnc1CCNC(=O)c1c(c(c(cc1)OC)OC)OC)SCc1cc(Cl)ccc1)C
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN4O4S/c1-27-18(25-26-22(27)32-13-14-6-5-7-15(23)12-14)10-11-24-21(28)16-8-9-17(29-2)20(31-4)19(16)30-3/h5-9,12H,10-11,13H2,1-4H3,(H,24,28)
• InChIKey: VDALYURJILXIPG-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]-2,3,4-trimethoxybenzamide
• IUPAC传统名: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-2,3,4-trimethoxybenzamide
• 别名: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2,3,4-trimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.946974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2911074
• LogD (pH = 7.4): 3.2911613
• Log P: 3.291162
• 摩尔折射率: 127.8282 cm^3
• 极化性: 48.120197 Å^3
• 极化表面积: 87.5 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: 1.93
• LOG S: -7.15
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7