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

• ChemBase编号: 398250
• 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)CNCCc1c([nH]nc1C)C
• Canonical SMILES: Cn1nc(c(c1)CNCCc1c(C)n[nH]c1C)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C24H33N5/c1-17-23(18(2)27-26-17)13-14-25-15-22-16-29(3)28-24(22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h9-12,16,19,25H,4-8,13-15H2,1-3H3,(H,26,27)
• InChIKey: ZXEFSMHVFIOWRW-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]amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.281256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5713598
• LogD (pH = 7.4): 2.612079
• Log P: 4.7557693
• 摩尔折射率: 131.9614 cm^3
• 极化性: 47.035748 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 4.45
• LOG S: -6.12
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7