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

• ChemBase编号: 701112
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nn1CCO)Cc1c(OC)cccc1)C(n1nc(cc1C)C)C
• Canonical SMILES: OCCn1nc(nc1C(n1nc(cc1C)C)C)Cc1ccccc1OC
• InChI: InChI=1S/C19H25N5O2/c1-13-11-14(2)24(21-13)15(3)19-20-18(22-23(19)9-10-25)12-16-7-5-6-8-17(16)26-4/h5-8,11,15,25H,9-10,12H2,1-4H3
• InChIKey: MZPYKUWMVNZPCA-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-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(2-methoxybenzyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.3855095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2174537
• LogD (pH = 7.4): 2.2199152
• Log P: 2.2199466
• 摩尔折射率: 123.3154 cm^3
• 极化性: 37.88575 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: 2.07
• LOG S: -3.56
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 7