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

• ChemBase编号: 855699
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C1(=O)N(CCN1)CCNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1NCCN1CCNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c27-21-23-11-13-26(21)12-10-22-14-19-15-24-25-20(19)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-9,15,22H,10-14H2,(H,23,27)(H,24,25)
• InChIKey: DRDPZNKKSOLVBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.811973
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5115981
• LogD (pH = 7.4): 1.0221441
• Log P: 2.4802241
• 摩尔折射率: 106.7885 cm^3
• 极化性: 43.28949 Å^3
• 极化表面积: 73.05 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: 3
• 质子供体: 3
• Log P: 2.74
• LOG S: -4.2
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7