6-methyl-2-({[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 719967
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: n1[nH]c(cn1)SCCNCc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CNCCSc1cnn[nH]1
• InChI: InChI=1S/C15H17N5OS/c1-10-2-3-13-12(6-10)14(21)7-11(18-13)8-16-4-5-22-15-9-17-20-19-15/h2-3,6-7,9,16H,4-5,8H2,1H3,(H,18,21)(H,17,19,20)
• InChIKey: LVAHVCCUUJQSMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.239821
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.10018538
• LogD (pH = 7.4): 1.3304081
• Log P: 1.3304977
• 摩尔折射率: 88.076 cm^3
• 极化性: 34.940212 Å^3
• 极化表面积: 86.72 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: 3
• Log P: 2.77
• LOG S: -2.86
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 6