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

• ChemBase编号: 505703
• 分子式: C15H17N5S2
• 平均质量: 331.45898
• 单一同位素质量: 331.09253757
• SMILES: n1n(c(nc1C(C)C)CSc1sc(nn1)C)c1ccccc1
• Canonical SMILES: Cc1nnc(s1)SCc1nc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C15H17N5S2/c1-10(2)14-16-13(9-21-15-18-17-11(3)22-15)20(19-14)12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3
• InChIKey: ZZZCUAAPILYTJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({[1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-1,3,4-thiadiazole
• IUPAC传统名: 2-{[(5-isopropyl-2-phenyl-1,2,4-triazol-3-yl)methyl]sulfanyl}-5-methyl-1,3,4-thiadiazole
• 别名: 2-{[(3-isopropyl-1-phenyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6527905
• LogD (pH = 7.4): 3.652807
• Log P: 3.652807
• 摩尔折射率: 93.5109 cm^3
• 极化性: 35.156475 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.29
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5