1-[2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 351819
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CNCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNCc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C22H31N5O/c1-26-16-20(15-23-11-13-27-14-12-24-22(27)28)21(25-26)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h7-10,16-17,23H,2-6,11-15H2,1H3,(H,24,28)
• InChIKey: NICGWLVBGRDSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• 别名: 1-[2-({[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.80332
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.08434158
• LogD (pH = 7.4): 1.6232597
• Log P: 3.071664
• 摩尔折射率: 123.0599 cm^3
• 极化性: 44.287888 Å^3
• 极化表面积: 62.19 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: 3.49
• LOG S: -5.68
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7