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

• ChemBase编号: 359496
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: c12c(c(cc(n1)CNC(CCn1ncnc1)c1ccccc1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CNC(c1ccccc1)CCn1cncn1)cc2O)C
• InChI: InChI=1S/C23H25N5O/c1-16-8-9-17(2)23-22(16)21(29)12-19(27-23)13-25-20(18-6-4-3-5-7-18)10-11-28-15-24-14-26-28/h3-9,12,14-15,20,25H,10-11,13H2,1-2H3,(H,27,29)
• InChIKey: OFUZFSHTNCIHCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5757476
• LogD (pH = 7.4): 3.2880652
• Log P: 3.88126
• 摩尔折射率: 126.0831 cm^3
• 极化性: 45.02671 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.389023

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.02
• LOG S: -4.45
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 7