1-butyl-3-[2-(methylsulfanyl)ethyl]-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 717829
• 分子式: C14H26N4S
• 平均质量: 282.44804
• 单一同位素质量: 282.18781785
• SMILES: c1(nc(nn1CCCC)CCSC)CN1CCCC1
• Canonical SMILES: CCCCn1nc(nc1CN1CCCC1)CCSC
• InChI: InChI=1S/C14H26N4S/c1-3-4-10-18-14(12-17-8-5-6-9-17)15-13(16-18)7-11-19-2/h3-12H2,1-2H3
• InChIKey: RHLADNGYCGSAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-[2-(methylsulfanyl)ethyl]-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-butyl-3-[2-(methylsulfanyl)ethyl]-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
• 别名: 1-butyl-3-[2-(methylthio)ethyl]-5-(pyrrolidin-1-ylmethyl)-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): 1.403108
• LogD (pH = 7.4): 2.7540288
• Log P: 2.8937926
• 摩尔折射率: 95.1254 cm^3
• 极化性: 32.04718 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.63
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8