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

• ChemBase编号: 358448
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(c(c2c3c(ccc2)cccc3)n[nH]c1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1cccc2c1cccc2)CCc1cnn(c1)C
• InChI: InChI=1S/C21H23N5/c1-25(11-10-16-12-23-26(2)14-16)15-18-13-22-24-21(18)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12-14H,10-11,15H2,1-2H3,(H,22,24)
• InChIKey: DHZJHXYFQZCZQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.394696
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4373967
• LogD (pH = 7.4): 1.9850826
• Log P: 3.6823733
• 摩尔折射率: 117.7735 cm^3
• 极化性: 42.69473 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: 3.03
• LOG S: -3.97
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6