[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 567225
• 分子式: C21H22N4S
• 平均质量: 362.49118
• 单一同位素质量: 362.15651772
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCc1c(n(nc1)C)C)c1sccc1
• Canonical SMILES: Cn1ncc(c1C)CNCc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C21H22N4S/c1-14-6-4-7-16-10-17(11-22-12-18-13-23-25(3)15(18)2)21(24-20(14)16)19-8-5-9-26-19/h4-10,13,22H,11-12H2,1-3H3
• InChIKey: YKHZLRBUENPPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}methanamine

理论计算性质

JChem

• 极化性: 43.532726 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4212142
• LogD (pH = 7.4): 3.0045965
• Log P: 4.364789
• 摩尔折射率: 118.5883 cm^3

Provided by Chembridge

• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.97