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

• ChemBase编号: 757194
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: n1c(n(nc1C)CCCC)CSc1ccncc1
• Canonical SMILES: CCCCn1nc(nc1CSc1ccncc1)C
• InChI: InChI=1S/C13H18N4S/c1-3-4-9-17-13(15-11(2)16-17)10-18-12-5-7-14-8-6-12/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: HRTFCDXBUCFYFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.76

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.314192
• LogD (pH = 7.4): 2.4186907
• Log P: 2.4202456
• 摩尔折射率: 87.3227 cm^3
• 极化性: 28.880919 Å^3
• 极化表面积: 43.6 Å^2