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

• ChemBase编号: 314540
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C1(=O)N(c2ccc(CN(Cc3ccc(n4nccc4)cc3)C)cc2)CCN1
• Canonical SMILES: CN(Cc1ccc(cc1)N1CCNC1=O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H23N5O/c1-24(16-18-5-9-20(10-6-18)26-13-2-11-23-26)15-17-3-7-19(8-4-17)25-14-12-22-21(25)27/h2-11,13H,12,14-16H2,1H3,(H,22,27)
• InChIKey: BKJFACUZINYKCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40995356
• LogD (pH = 7.4): 1.320877
• Log P: 2.5453162
• 摩尔折射率: 107.1583 cm^3
• 极化性: 41.18153 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.56
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6