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

• ChemBase编号: 334395
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCN1C(=O)NCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCN1CCNC1=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H27N5O/c1-17-6-8-21(9-7-17)28-16-20(15-24-10-12-27-13-11-25-23(27)29)22(26-28)19-5-3-4-18(2)14-19/h3-9,14,16,24H,10-13,15H2,1-2H3,(H,25,29)
• InChIKey: CBXZVGXQDWYLHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.957057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6669623
• LogD (pH = 7.4): 2.2199354
• Log P: 3.6414762
• 摩尔折射率: 116.409 cm^3
• 极化性: 46.12017 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: -5.68
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7