4-{1-butyl-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine

• ChemBase编号: 762662
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: n1c(nn(c1CCSC)CCCC)c1ccncc1
• Canonical SMILES: CCCCn1nc(nc1CCSC)c1ccncc1
• InChI: InChI=1S/C14H20N4S/c1-3-4-10-18-13(7-11-19-2)16-14(17-18)12-5-8-15-9-6-12/h5-6,8-9H,3-4,7,10-11H2,1-2H3
• InChIKey: MPJLUHYCIBTSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-butyl-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{1-butyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}pyridine
• 别名: 4-{1-butyl-5-[2-(methylthio)ethyl]-1H-1,2,4-triazol-3-yl}pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.03
• LOG S: -3.8
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 3.236652
• LogD (pH = 7.4): 3.2379122
• Log P: 3.2379282
• 摩尔折射率: 102.7852 cm^3
• 极化性: 31.426998 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0