2-({[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]amino}methyl)-5,8-dimethylquinolin-4-ol

• ChemBase编号: 523039
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(n(nc1C)CCCNCc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: Cc1nc(n(n1)CCCNCc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C19H25N5O/c1-12-6-7-13(2)19-18(12)17(25)10-16(22-19)11-20-8-5-9-24-15(4)21-14(3)23-24/h6-7,10,20H,5,8-9,11H2,1-4H3,(H,22,25)
• InChIKey: NQGJJUAOMBALIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.45721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08124946
• LogD (pH = 7.4): 1.815338
• Log P: 2.8184571
• 摩尔折射率: 110.8654 cm^3
• 极化性: 38.93606 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -2.9
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6