2-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 426212
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(ncnn1CC)C(NCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: CCn1ncnc1C(NCc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C17H21N5O/c1-4-22-17(19-10-20-22)12(3)18-9-13-8-16(23)14-7-11(2)5-6-15(14)21-13/h5-8,10,12,18H,4,9H2,1-3H3,(H,21,23)
• InChIKey: GDLIIFIPVDWRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.242978
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9870929
• LogD (pH = 7.4): 2.4341218
• Log P: 2.4451294
• 摩尔折射率: 100.9868 cm^3
• 极化性: 35.484547 Å^3
• 极化表面积: 75.86 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: 5
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.66
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 5