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

• ChemBase编号: 567610
• 分子式: C22H25N5S
• 平均质量: 391.5324
• 单一同位素质量: 391.18306683
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(nc2c(c1)cccc2C)c1sccc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C22H25N5S/c1-15(2)27-14-23-25-20(27)13-26(4)12-18-11-17-8-5-7-16(3)21(17)24-22(18)19-9-6-10-28-19/h5-11,14-15H,12-13H2,1-4H3
• InChIKey: VCSFYZTWPAQSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl){[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}amine
• 别名: 1-(4-isopropyl-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): 2.8991928
• LogD (pH = 7.4): 4.03483
• Log P: 4.111719
• 摩尔折射率: 116.392 cm^3
• 极化性: 46.399086 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: 4.31
• LOG S: -4.73
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6