[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(quinolin-3-ylmethyl)amine

• ChemBase编号: 623431
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(cn(nc1)C)CN(Cc1cc2c(nc1)cccc2)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C19H24N4/c1-15(2)11-23(14-17-10-21-22(3)12-17)13-16-8-18-6-4-5-7-19(18)20-9-16/h4-10,12,15H,11,13-14H2,1-3H3
• InChIKey: ODDREPUUWMHIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(quinolin-3-ylmethyl)amine
• IUPAC传统名: (2-methylpropyl)[(1-methylpyrazol-4-yl)methyl](quinolin-3-ylmethyl)amine
• 别名: 2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(quinolin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61819667
• LogD (pH = 7.4): 2.374556
• Log P: 3.4689336
• 摩尔折射率: 105.7822 cm^3
• 极化性: 37.753227 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.18
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6