2-{1-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}quinolin-4-ol

• ChemBase编号: 445340
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(nnn(c1)C(Cc1ncccc1C)C)c1nc2c(c(c1)O)cccc2
• Canonical SMILES: CC(n1nnc(c1)c1cc(O)c2c(n1)cccc2)Cc1ncccc1C
• InChI: InChI=1S/C20H19N5O/c1-13-6-5-9-21-17(13)10-14(2)25-12-19(23-24-25)18-11-20(26)15-7-3-4-8-16(15)22-18/h3-9,11-12,14H,10H2,1-2H3,(H,22,26)
• InChIKey: HIBQNQGEOPRKNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-1,2,3-triazol-4-yl}quinolin-4-ol
• IUPAC传统名: 2-{1-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2,3-triazol-4-yl}quinolin-4-ol
• 别名: 2-{1-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.256971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6282673
• LogD (pH = 7.4): 4.0375676
• Log P: 4.0485272
• 摩尔折射率: 109.7057 cm^3
• 极化性: 40.312386 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.12
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4