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

• ChemBase编号: 521003
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: n1n(cc(c1)CCN(Cc1nc2c(cc1)cccc2)C)C
• Canonical SMILES: CN(Cc1ccc2c(n1)cccc2)CCc1cnn(c1)C
• InChI: InChI=1S/C17H20N4/c1-20(10-9-14-11-18-21(2)12-14)13-16-8-7-15-5-3-4-6-17(15)19-16/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: IVPIHNYTPNTULS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06348749
• LogD (pH = 7.4): 1.8336828
• Log P: 2.5947635
• 摩尔折射率: 96.2708 cm^3
• 极化性: 33.9818 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.86
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5