[(1-methyl-1H-pyrazol-4-yl)methyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})(propan-2-yl)amine

• ChemBase编号: 411671
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CC(N(Cc1c[nH]nc1c1cccc2c1cccc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C22H25N5/c1-16(2)27(14-17-11-24-26(3)13-17)15-19-12-23-25-22(19)21-10-6-8-18-7-4-5-9-20(18)21/h4-13,16H,14-15H2,1-3H3,(H,23,25)
• InChIKey: OMIYYTZMSIBKOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl[(1-methylpyrazol-4-yl)methyl]{[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}-2-propanamine

理论计算性质

JChem

• Acid pKa: 14.394362
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.385344
• LogD (pH = 7.4): 3.1515694
• Log P: 4.167095
• 摩尔折射率: 122.1859 cm^3
• 极化性: 44.62107 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -3.2
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5