1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylsulfanyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 375334
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: n1(c(nc(n1)Cn1ncnc1)CCSC)c1c2c(ccc1)CCC2
• Canonical SMILES: CSCCc1nc(nn1c1cccc2c1CCC2)Cn1cncn1
• InChI: InChI=1S/C17H20N6S/c1-24-9-8-17-20-16(10-22-12-18-11-19-22)21-23(17)15-7-3-5-13-4-2-6-14(13)15/h3,5,7,11-12H,2,4,6,8-10H2,1H3
• InChIKey: RESXPBCWPTTXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylsulfanyl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylsulfanyl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-4-yl)-5-[2-(methylthio)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2369108
• LogD (pH = 7.4): 3.2371812
• Log P: 3.2371848
• 摩尔折射率: 110.1977 cm^3
• 极化性: 36.945347 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.14
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6