1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 723636
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: N1(C(=O)CCCn2ncnc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCCn1cncn1
• InChI: InChI=1S/C15H18N4O2/c20-14-9-18(8-12-4-1-2-5-13(12)14)15(21)6-3-7-19-11-16-10-17-19/h1-2,4-5,10-11,14,20H,3,6-9H2
• InChIKey: OAPUFTLMBVXUFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2037733
• LogD (pH = 7.4): 0.20401528
• Log P: 0.20401847
• 摩尔折射率: 90.4198 cm^3
• 极化性: 29.846746 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.65
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4