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

• ChemBase编号: 518710
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)CCc1c[nH]nc1
• InChI: InChI=1S/C23H31N5/c1-27(13-12-18-14-24-25-15-18)16-22-17-28(2)26-23(22)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h8-11,14-15,17,19H,3-7,12-13,16H2,1-2H3,(H,24,25)
• InChIKey: YWDWXDLPGWJZOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.517558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5628206
• LogD (pH = 7.4): 3.11043
• Log P: 4.807886
• 摩尔折射率: 127.5149 cm^3
• 极化性: 45.354664 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.61
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7