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

• ChemBase编号: 446546
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: n1(nc(nc1CSc1sc(nn1)C)C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nnc(s1)SCc1nc(nn1c1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C16H17N5O2S2/c1-9(2)15-17-14(7-24-16-19-18-10(3)25-16)21(20-15)11-4-5-12-13(6-11)23-8-22-12/h4-6,9H,7-8H2,1-3H3
• InChIKey: PZEBPVCCDAKMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-thiadiazole
• IUPAC传统名: 2-({[2-(2H-1,3-benzodioxol-5-yl)-5-isopropyl-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-1,3,4-thiadiazole
• 别名: 2-({[1-(1,3-benzodioxol-5-yl)-3-isopropyl-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): 3.3398893
• LogD (pH = 7.4): 3.3399055
• Log P: 3.3399057
• 摩尔折射率: 99.2778 cm^3
• 极化性: 37.66598 Å^3
• 极化表面积: 74.95 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: 6
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.28
• 极化表面积: 74.95 Å^2
• 可自由旋转的化学键: 5