2-{3-[2-(methylsulfanyl)ethyl]-5-[1-(pyridine-2-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 594581
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nc(nn1CCO)CCSC)C1CCN(C(=O)c2ncccc2)CC1
• Canonical SMILES: OCCn1nc(nc1C1CCN(CC1)C(=O)c1ccccn1)CCSC
• InChI: InChI=1S/C18H25N5O2S/c1-26-13-7-16-20-17(23(21-16)11-12-24)14-5-9-22(10-6-14)18(25)15-4-2-3-8-19-15/h2-4,8,14,24H,5-7,9-13H2,1H3
• InChIKey: OARNJLMHCRUOCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.29
• LOG S: -3.0
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 114.7132 cm^3
• 极化性: 39.025745 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.386221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.293347
• LogD (pH = 7.4): 1.2934153
• Log P: 1.2934163