3-methyl-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 422478
• 分子式: C12H19F3N4S
• 平均质量: 308.3662696
• 单一同位素质量: 308.12825229
• SMILES: n1(c(nc(n1)C)CSCCN1CCCC1)CC(F)(F)F
• Canonical SMILES: FC(Cn1nc(nc1CSCCN1CCCC1)C)(F)F
• InChI: InChI=1S/C12H19F3N4S/c1-10-16-11(19(17-10)9-12(13,14)15)8-20-7-6-18-4-2-3-5-18/h2-9H2,1H3
• InChIKey: NCAXNRFAFXOYDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-methyl-5-{[(2-pyrrolidin-1-ylethyl)thio]methyl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3169276
• LogD (pH = 7.4): 0.2945166
• Log P: 2.0073667
• 摩尔折射率: 86.8942 cm^3
• 极化性: 27.699018 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.69
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7