3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-amine

• ChemBase编号: 311204
• 分子式: C14H14N4
• 平均质量: 238.28776
• 单一同位素质量: 238.12184647
• SMILES: n1(c(cc(n1)C)N)c1nc2c(c(c1)C)cccc2
• Canonical SMILES: Cc1nn(c(c1)N)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C14H14N4/c1-9-7-14(18-13(15)8-10(2)17-18)16-12-6-4-3-5-11(9)12/h3-8H,15H2,1-2H3
• InChIKey: MRXLQLYHWDBUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-methylquinolin-2-yl)-1H-pyrazol-5-amine
• IUPAC传统名: 5-methyl-2-(4-methylquinolin-2-yl)pyrazol-3-amine
• 别名: 3-methyl-1-(4-methyl-2-quinolinyl)-1H-pyrazol-5-amine

登记号

• CAS号: 307342-03-6
• MDL号: MFCD01464873

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7086656
• LogD (pH = 7.4): 2.7162356
• Log P: 2.7163332
• 摩尔折射率: 72.2409 cm^3
• 极化性: 28.036995 Å^3
• 极化表面积: 56.73 Å^2