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

• ChemBase编号: 447441
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1c(nn(c1CCn1nc(cc1)C)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1CCn1ccc(n1)C)c1ccncc1
• InChI: InChI=1S/C15H18N6O/c1-12-4-8-20(18-12)9-5-14-17-15(19-21(14)10-11-22)13-2-6-16-7-3-13/h2-4,6-8,22H,5,9-11H2,1H3
• InChIKey: UJPZFURJTALFFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.387456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72691095
• LogD (pH = 7.4): 0.72921604
• Log P: 0.7292454
• 摩尔折射率: 115.8159 cm^3
• 极化性: 31.549139 Å^3
• 极化表面积: 81.65 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: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.94
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6