3-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 669627
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(=O)[nH]nc1CCNCc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNCCc1n[nH]c(=O)n1C)cc2O)C
• InChI: InChI=1S/C17H21N5O2/c1-10-4-5-11(2)16-15(10)13(23)8-12(19-16)9-18-7-6-14-20-21-17(24)22(14)3/h4-5,8,18H,6-7,9H2,1-3H3,(H,19,23)(H,21,24)
• InChIKey: OSUNMRHGBCKRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-4-methyl-2H-1,2,4-triazol-3-one
• 别名: 5-(2-{[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]amino}ethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.823773
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.08246124
• LogD (pH = 7.4): 1.6021333
• Log P: 2.096158
• 摩尔折射率: 90.971 cm^3
• 极化性: 35.986614 Å^3
• 极化表面积: 89.85 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: 3
• Log P: 1.08
• LOG S: -2.51
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5