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

• ChemBase编号: 719819
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(nnn(c1)Cc1n(cnn1)CCC)c1nc2c(c(c1)O)cccc2
• Canonical SMILES: CCCn1cnnc1Cn1nnc(c1)c1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C17H17N7O/c1-2-7-23-11-18-21-17(23)10-24-9-15(20-22-24)14-8-16(25)12-5-3-4-6-13(12)19-14/h3-6,8-9,11H,2,7,10H2,1H3,(H,19,25)
• InChIKey: AZBCLJZTWGGGJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.255878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1146312
• LogD (pH = 7.4): 2.114372
• Log P: 2.1149697
• 摩尔折射率: 104.8927 cm^3
• 极化性: 37.176872 Å^3
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.37
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 5