4-[1-(2-hydroxybutyl)-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-3-yl]phenol

• ChemBase编号: 344509
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(nn(c1CCc1cnccc1)CC(O)CC)c1ccc(cc1)O
• Canonical SMILES: CCC(Cn1nc(nc1CCc1cccnc1)c1ccc(cc1)O)O
• InChI: InChI=1S/C19H22N4O2/c1-2-16(24)13-23-18(10-5-14-4-3-11-20-12-14)21-19(22-23)15-6-8-17(25)9-7-15/h3-4,6-9,11-12,16,24-25H,2,5,10,13H2,1H3
• InChIKey: CPFOYJYLYNOXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-hydroxybutyl)-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-3-yl]phenol
• IUPAC传统名: 4-[1-(2-hydroxybutyl)-5-[2-(pyridin-3-yl)ethyl]-1,2,4-triazol-3-yl]phenol
• 别名: 4-[1-(2-hydroxybutyl)-5-(2-pyridin-3-ylethyl)-1H-1,2,4-triazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.122738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8928962
• LogD (pH = 7.4): 3.1481724
• Log P: 3.1613963
• 摩尔折射率: 118.3693 cm^3
• 极化性: 37.253708 Å^3
• 极化表面积: 84.06 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: 2
• Log P: 2.42
• LOG S: -1.85
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 7