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

• ChemBase编号: 548337
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nc(cc1C)C)c1ccc(c2nc(nn2CCO)CCOC)cc1
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)n1nc(cc1C)C)CCOC
• InChI: InChI=1S/C18H23N5O2/c1-13-12-14(2)23(20-13)16-6-4-15(5-7-16)18-19-17(8-11-25-3)21-22(18)9-10-24/h4-7,12,24H,8-11H2,1-3H3
• InChIKey: GEDSKBHWCIZPAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.855939
• LogD (pH = 7.4): 1.8573027
• Log P: 1.8573201
• 摩尔折射率: 119.4095 cm^3
• 极化性: 37.475628 Å^3
• 极化表面积: 77.99 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.42
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 7