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

• ChemBase编号: 621929
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: n1c(c(cn1c1ccccc1)CNCCN1C(=O)NCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCCN1CCNC1=O)c1ccccc1
• InChI: InChI=1S/C22H24FN5O2/c1-30-18-7-8-19(20(23)13-18)21-16(14-24-9-11-27-12-10-25-22(27)29)15-28(26-21)17-5-3-2-4-6-17/h2-8,13,15,24H,9-12,14H2,1H3,(H,25,29)
• InChIKey: GLPDTAVPQHXPEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.541612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37299377
• LogD (pH = 7.4): 1.1819266
• Log P: 2.599664
• 摩尔折射率: 113.0062 cm^3
• 极化性: 44.711193 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: 3.04
• LOG S: -5.04
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7