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

• ChemBase编号: 330675
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: n1c(n(nc1CCOC)C)CSc1ccncc1
• Canonical SMILES: COCCc1nc(n(n1)C)CSc1ccncc1
• InChI: InChI=1S/C12H16N4OS/c1-16-12(14-11(15-16)5-8-17-2)9-18-10-3-6-13-7-4-10/h3-4,6-7H,5,8-9H2,1-2H3
• InChIKey: DDRKZLZWOLNQHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0121826
• LogD (pH = 7.4): 1.116669
• Log P: 1.1182239
• 摩尔折射率: 84.6019 cm^3
• 极化性: 27.743689 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.74
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6