2-[5-(5-chlorothiophen-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 567744
• 分子式: C15H21ClN4OS
• 平均质量: 340.87144
• 单一同位素质量: 340.11245999
• SMILES: c1(nc(nn1CCO)CC1CCN(CC1)C)c1sc(cc1)Cl
• Canonical SMILES: OCCn1nc(nc1c1ccc(s1)Cl)CC1CCN(CC1)C
• InChI: InChI=1S/C15H21ClN4OS/c1-19-6-4-11(5-7-19)10-14-17-15(20(18-14)8-9-21)12-2-3-13(16)22-12/h2-3,11,21H,4-10H2,1H3
• InChIKey: ZKLGHCINGMJTMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-chlorothiophen-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(5-chlorothiophen-2-yl)-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{5-(5-chloro-2-thienyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.383583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84824634
• LogD (pH = 7.4): 0.8391576
• Log P: 2.3655453
• 摩尔折射率: 111.3098 cm^3
• 极化性: 34.979553 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.83
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5