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

• ChemBase编号: 652397
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(n(cnn1)CCC)C(NCc1nc2c(c(c1)O)cc(cc2)C)C
• Canonical SMILES: CCCn1cnnc1C(NCc1cc(O)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C18H23N5O/c1-4-7-23-11-20-22-18(23)13(3)19-10-14-9-17(24)15-8-12(2)5-6-16(15)21-14/h5-6,8-9,11,13,19H,4,7,10H2,1-3H3,(H,21,24)
• InChIKey: XEWSYVXXMODATO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.243026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8783199
• LogD (pH = 7.4): 2.358748
• Log P: 2.3710659
• 摩尔折射率: 95.501 cm^3
• 极化性: 37.33812 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: 3.1
• LOG S: -3.21
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6