[(1-methyl-1H-pyrazol-4-yl)methyl]({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl})amine

• ChemBase编号: 332774
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNCC1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C20H28N4/c1-23-15-17(14-22-23)13-21-16-20(24-9-5-2-6-10-24)11-18-7-3-4-8-19(18)12-20/h3-4,7-8,14-15,21H,2,5-6,9-13,16H2,1H3
• InChIKey: NLMQWKAHOQBLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl]({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl})amine
• IUPAC传统名: [(1-methylpyrazol-4-yl)methyl]({[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl})amine
• 别名: 1-(1-methyl-1H-pyrazol-4-yl)-N-{[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.76442456
• LogD (pH = 7.4): 0.72967833
• Log P: 2.8650239
• 摩尔折射率: 110.6075 cm^3
• 极化性: 38.36799 Å^3
• 极化表面积: 33.09 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: 3.09
• LOG S: -3.55
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5