{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 658736
• 分子式: C24H33N5
• 平均质量: 391.55232
• 单一同位素质量: 391.27359608
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(Cc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H33N5/c1-17-23(18(2)26-25-17)16-28(3)14-22-15-29(4)27-24(22)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h10-13,15,19H,5-9,14,16H2,1-4H3,(H,25,26)
• InChIKey: MFVYFUGVPFPAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• 别名: 1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.047305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4121826
• LogD (pH = 7.4): 4.1730638
• Log P: 4.8501563
• 摩尔折射率: 132.5011 cm^3
• 极化性: 47.113514 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: 4.81
• LOG S: -5.38
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6