[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine

• ChemBase编号: 411712
• 分子式: C21H23N5S
• 平均质量: 377.50582
• 单一同位素质量: 377.16741676
• SMILES: c1(n(cnn1)CC)CN(Cc1c(nc2c(c1)cccc2C)c1sccc1)C
• Canonical SMILES: CCn1cnnc1CN(Cc1cc2cccc(c2nc1c1cccs1)C)C
• InChI: InChI=1S/C21H23N5S/c1-4-26-14-22-24-19(26)13-25(3)12-17-11-16-8-5-7-15(2)20(16)23-21(17)18-9-6-10-27-18/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: KTTCEGSQBOZTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4784174
• LogD (pH = 7.4): 3.6175225
• Log P: 3.6951442
• 摩尔折射率: 111.9732 cm^3
• 极化性: 44.552807 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.33
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6