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

• ChemBase编号: 818134
• 分子式: C22H23F2N5O
• 平均质量: 411.4477264
• 单一同位素质量: 411.18706682
• SMILES: n1(c(c(cn1)C(NCc1ccc(N2C(=O)NCC2)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(cc1)N1CCNC1=O)C
• InChI: InChI=1S/C22H23F2N5O/c1-14(19-13-27-29(15(19)2)21-8-5-17(23)11-20(21)24)26-12-16-3-6-18(7-4-16)28-10-9-25-22(28)30/h3-8,11,13-14,26H,9-10,12H2,1-2H3,(H,25,30)
• InChIKey: XMYNVEZUZWBZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{4-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenyl}imidazolidin-2-one
• 别名: 1-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}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: 2
• LogD (pH = 5.5): 0.23513761
• LogD (pH = 7.4): 1.8969803
• Log P: 3.0638084
• 摩尔折射率: 111.8649 cm^3
• 极化性: 42.26829 Å^3
• 极化表面积: 62.19 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.99
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6