[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)[(3-methylquinoxalin-2-yl)methyl]amine

• ChemBase编号: 540134
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1([nH]nc(c1)CN(Cc1nc2c(nc1C)cccc2)C)C1CC1
• Canonical SMILES: CN(Cc1nc2ccccc2nc1C)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H21N5/c1-12-18(20-16-6-4-3-5-15(16)19-12)11-23(2)10-14-9-17(22-21-14)13-7-8-13/h3-6,9,13H,7-8,10-11H2,1-2H3,(H,21,22)
• InChIKey: WMQQNQFBOJFSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• IUPAC传统名: [(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)[(3-methylquinoxalin-2-yl)methyl]amine
• 别名: 1-(5-cyclopropyl-1H-pyrazol-3-yl)-N-methyl-N-[(3-methylquinoxalin-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.07335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7678235
• LogD (pH = 7.4): 2.1779833
• Log P: 2.1867769
• 摩尔折射率: 90.1833 cm^3
• 极化性: 36.012077 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.6
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5