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

• ChemBase编号: 483279
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: n1(nc(c(c1)CNCCN1C(=O)NCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCCN1CCNC1=O)c1ccccc1C
• InChI: InChI=1S/C23H26FN5O2/c1-16-5-3-4-6-20(16)29-15-18(14-25-9-11-28-12-10-26-23(28)30)22(27-29)17-7-8-21(31-2)19(24)13-17/h3-8,13,15,25H,9-12,14H2,1-2H3,(H,26,30)
• InChIKey: ZCXFBUXAOFFVSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.84915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13869531
• LogD (pH = 7.4): 1.6917992
• Log P: 3.1130853
• 摩尔折射率: 118.0474 cm^3
• 极化性: 46.469658 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.34
• LOG S: -5.31
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7