1-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one

• ChemBase编号: 688112
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(nc(c(c1)CNCCN1C(=O)NCC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCCN1CCNC1=O)C
• InChI: InChI=1S/C23H27N5O/c1-17-8-9-18(2)21(14-17)28-16-20(22(26-28)19-6-4-3-5-7-19)15-24-10-12-27-13-11-25-23(27)29/h3-9,14,16,24H,10-13,15H2,1-2H3,(H,25,29)
• InChIKey: WDUVRRROWMQNFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• IUPAC传统名: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}amino)ethyl]imidazolidin-2-one
• 别名: 1-[2-({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}amino)ethyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.938208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6670257
• LogD (pH = 7.4): 2.220066
• Log P: 3.6414762
• 摩尔折射率: 116.409 cm^3
• 极化性: 46.12131 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: 3.8
• LOG S: -5.76
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7