2-{5-[6-(dimethylamino)pyridin-3-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 482410
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c1(nc(nn1CCO)CCSC)c1cnc(N(C)C)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(nc1)N(C)C)CCSC
• InChI: InChI=1S/C14H21N5OS/c1-18(2)13-5-4-11(10-15-13)14-16-12(6-9-21-3)17-19(14)7-8-20/h4-5,10,20H,6-9H2,1-3H3
• InChIKey: GNHFRSUUPYDFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-(dimethylamino)pyridin-3-yl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[6-(dimethylamino)pyridin-3-yl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[6-(dimethylamino)pyridin-3-yl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.38473
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9062182
• LogD (pH = 7.4): 2.1081944
• Log P: 2.11153
• 摩尔折射率: 109.8202 cm^3
• 极化性: 33.17416 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.14
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7