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

• ChemBase编号: 762774
• 分子式: C17H21N3S
• 平均质量: 299.43374
• 单一同位素质量: 299.14561869
• SMILES: n1(c(nc(n1)C1CC1)C(SC)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CSC(c1nc(nn1C1Cc2c(C1)cccc2)C1CC1)C
• InChI: InChI=1S/C17H21N3S/c1-11(21-2)17-18-16(12-7-8-12)19-20(17)15-9-13-5-3-4-6-14(13)10-15/h3-6,11-12,15H,7-10H2,1-2H3
• InChIKey: GRIVPQMCFXITDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2772884
• LogD (pH = 7.4): 4.277315
• Log P: 4.2773156
• 摩尔折射率: 99.9213 cm^3
• 极化性: 33.709602 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.89
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4