2-({[3-(2-methoxyethyl)-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-thiadiazole

• ChemBase编号: 671546
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: c1(n(nc(n1)CCOC)c1ccc(cc1)OC)CSc1sc(nn1)C
• Canonical SMILES: COCCc1nn(c(n1)CSc1nnc(s1)C)c1ccc(cc1)OC
• InChI: InChI=1S/C16H19N5O2S2/c1-11-18-19-16(25-11)24-10-15-17-14(8-9-22-2)20-21(15)12-4-6-13(23-3)7-5-12/h4-7H,8-10H2,1-3H3
• InChIKey: VMWJUEMNQINEFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.232286
• LogD (pH = 7.4): 2.232302
• Log P: 2.2323022
• 摩尔折射率: 101.9255 cm^3
• 极化性: 38.399223 Å^3
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.57
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 8