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

• ChemBase编号: 758418
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1c(nn(c1CCc1c([nH]nc1C)C)CCO)Cc1c(OC)cccc1
• Canonical SMILES: OCCn1nc(nc1CCc1c(C)n[nH]c1C)Cc1ccccc1OC
• InChI: InChI=1S/C19H25N5O2/c1-13-16(14(2)22-21-13)8-9-19-20-18(23-24(19)10-11-25)12-15-6-4-5-7-17(15)26-3/h4-7,25H,8-12H2,1-3H3,(H,21,22)
• InChIKey: QWWSKTQJGCVQHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.335894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.197889
• LogD (pH = 7.4): 2.2019448
• Log P: 2.2019968
• 摩尔折射率: 113.4295 cm^3
• 极化性: 37.81186 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.43
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8