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

• ChemBase编号: 350634
• 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)C)C(NCc1c(nn(c1)C)c1ccc(cc1)C1CCCCC1)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CNC(c1cn(nc1C)C)C
• InChI: InChI=1S/C24H33N5/c1-17(23-16-29(4)26-18(23)2)25-14-22-15-28(3)27-24(22)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h10-13,15-17,19,25H,5-9,14H2,1-4H3
• InChIKey: BMRCVRWWKJXFMI-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-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}[1-(1,3-dimethylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-(1,3-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9821563
• LogD (pH = 7.4): 3.645787
• Log P: 4.807798
• 摩尔折射率: 141.6915 cm^3
• 极化性: 47.111137 Å^3
• 极化表面积: 47.67 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: 1
• Log P: 3.84
• LOG S: -6.34
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6