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

• ChemBase编号: 609449
• 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(nn(c1)C)C)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C24H33N5/c1-18-22(16-28(3)25-18)14-27(2)15-23-17-29(4)26-24(23)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h10-13,16-17,19H,5-9,14-15H2,1-4H3
• InChIKey: CUVQFBBYAZDHMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4392862
• LogD (pH = 7.4): 4.18278
• Log P: 4.774271
• 摩尔折射率: 142.5674 cm^3
• 极化性: 47.111485 Å^3
• 极化表面积: 38.88 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: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.7
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6