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

• ChemBase编号: 574352
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(nc2c(c1)ccc(c2)C)O)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cc2ccc(cc2nc1O)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)23-11-19-21-17(23)10-22(4)9-15-8-14-6-5-13(3)7-16(14)20-18(15)24/h5-8,11-12H,9-10H2,1-4H3,(H,20,24)
• InChIKey: TXWHKMXAKMPREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{[methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}quinolin-2-ol
• IUPAC传统名: 3-({[(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-7-methylquinolin-2-ol
• 别名: 3-{[[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino]methyl}-7-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.696874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5655136
• LogD (pH = 7.4): 2.5423117
• Log P: 2.5923877
• 摩尔折射率: 97.0323 cm^3
• 极化性: 37.338974 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.53
• LOG S: -2.73
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5