[1-(1H-pyrazol-1-yl)propan-2-yl][2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amine

• ChemBase编号: 731152
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1(nccc1)CC(NCCN1c2c(CCC1)cccc2)C
• Canonical SMILES: CC(Cn1cccn1)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H24N4/c1-15(14-21-12-5-9-19-21)18-10-13-20-11-4-7-16-6-2-3-8-17(16)20/h2-3,5-6,8-9,12,15,18H,4,7,10-11,13-14H2,1H3
• InChIKey: BSSKKAYETCXDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1H-pyrazol-1-yl)propan-2-yl][2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amine
• IUPAC传统名: [2-(3,4-dihydro-2H-quinolin-1-yl)ethyl][1-(pyrazol-1-yl)propan-2-yl]amine
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-1-(1H-pyrazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32891604
• LogD (pH = 7.4): 0.7500934
• Log P: 2.8474994
• 摩尔折射率: 98.5328 cm^3
• 极化性: 33.2573 Å^3
• 极化表面积: 33.09 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: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.54
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6