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

• ChemBase编号: 598903
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(c2nnn(c2)c2ccccc2)nc(nn1CCO)CC1CCN(CC1)C
• Canonical SMILES: OCCn1nc(nc1c1nnn(c1)c1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C19H25N7O/c1-24-9-7-15(8-10-24)13-18-20-19(25(22-18)11-12-27)17-14-26(23-21-17)16-5-3-2-4-6-16/h2-6,14-15,27H,7-13H2,1H3
• InChIKey: GNMKKNSRNCATAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381709
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1721785
• LogD (pH = 7.4): 0.51698345
• Log P: 2.0383046
• 摩尔折射率: 126.8019 cm^3
• 极化性: 40.572952 Å^3
• 极化表面积: 84.89 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: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.29
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6