[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 317476
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: c1(c(n(nc1C)CC)C)CNCc1c(c2c3c(ccc2)cccc3)n[nH]c1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1c[nH]nc1c1cccc2c1cccc2)C
• InChI: InChI=1S/C22H25N5/c1-4-27-16(3)21(15(2)26-27)14-23-12-18-13-24-25-22(18)20-11-7-9-17-8-5-6-10-19(17)20/h5-11,13,23H,4,12,14H2,1-3H3,(H,24,25)
• InChIKey: ZYDIPEXLVQVJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 14.396697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87244636
• LogD (pH = 7.4): 2.5363936
• Log P: 3.6984036
• 摩尔折射率: 122.2136 cm^3
• 极化性: 44.452324 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 2.82
• LOG S: -4.55
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 5