{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 378670
• 分子式: C25H35N5
• 平均质量: 405.5789
• 单一同位素质量: 405.28924615
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H35N5/c1-18-24(19(2)27-26-18)14-15-29(3)16-23-17-30(4)28-25(23)22-12-10-21(11-13-22)20-8-6-5-7-9-20/h10-13,17,20H,5-9,14-16H2,1-4H3,(H,26,27)
• InChIKey: UUFHTADOTQLUNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8885336
• LogD (pH = 7.4): 3.4321475
• Log P: 5.1388173
• 摩尔折射率: 137.2561 cm^3
• 极化性: 48.882065 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -6.21
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7