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

• ChemBase编号: 558407
• 分子式: C15H19FN4S
• 平均质量: 306.4015632
• 单一同位素质量: 306.13144585
• SMILES: n1(c(ncn1)CSCCN1CCCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncnc1CSCCN1CCCC1
• InChI: InChI=1S/C15H19FN4S/c16-13-5-1-2-6-14(13)20-15(17-12-18-20)11-21-10-9-19-7-3-4-8-19/h1-2,5-6,12H,3-4,7-11H2
• InChIKey: FNUBQJZELOGTIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-fluorophenyl)-5-({[2-(pyrrolidin-1-yl)ethyl]sulfanyl}methyl)-1,2,4-triazole
• 别名: 1-(2-fluorophenyl)-5-{[(2-pyrrolidin-1-ylethyl)thio]methyl}-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): -0.8277831
• LogD (pH = 7.4): 0.72044545
• Log P: 2.4166424
• 摩尔折射率: 86.4944 cm^3
• 极化性: 32.929825 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.26
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6