2-{1-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}quinolin-4-ol

• ChemBase编号: 536065
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(nnn(c1)Cc1ncc(nc1)C)c1nc2c(c(c1)O)cccc2
• Canonical SMILES: Cc1cnc(cn1)Cn1nnc(c1)c1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C17H14N6O/c1-11-7-19-12(8-18-11)9-23-10-16(21-22-23)15-6-17(24)13-4-2-3-5-14(13)20-15/h2-8,10H,9H2,1H3,(H,20,24)
• InChIKey: FZSZXQPUSZZBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}quinolin-4-ol
• IUPAC传统名: 2-{1-[(5-methylpyrazin-2-yl)methyl]-1,2,3-triazol-4-yl}quinolin-4-ol
• 别名: 2-{1-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazol-4-yl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.255896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7951963
• LogD (pH = 7.4): 1.7946217
• Log P: 1.7952157
• 摩尔折射率: 97.9809 cm^3
• 极化性: 35.78134 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.71
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3