2-{5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 838431
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc(nn1CCO)c1occc1)C(n1nc(cc1C)C)C
• Canonical SMILES: OCCn1nc(nc1C(n1nc(cc1C)C)C)c1ccco1
• InChI: InChI=1S/C15H19N5O2/c1-10-9-11(2)20(17-10)12(3)15-16-14(13-5-4-8-22-13)18-19(15)6-7-21/h4-5,8-9,12,21H,6-7H2,1-3H3
• InChIKey: YOBXHZRDOVQHRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(furan-2-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(2-furyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.383332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5064163
• LogD (pH = 7.4): 1.5088183
• Log P: 1.508849
• 摩尔折射率: 115.3079 cm^3
• 极化性: 31.185839 Å^3
• 极化表面积: 81.9 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.56
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 5