N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide

• ChemBase编号: 354970
• 分子式: C16H18FN5O2
• 平均质量: 331.3448232
• 单一同位素质量: 331.14445306
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)C1NC(=O)N(C1)C)C
• InChI: InChI=1S/C16H18FN5O2/c1-20(15(23)14-10-21(2)16(24)19-14)8-11-7-18-22(9-11)13-5-3-12(17)4-6-13/h3-7,9,14H,8,10H2,1-2H3,(H,19,24)
• InChIKey: SRLZOEQOKSNFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,1-dimethyl-2-oxoimidazolidine-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-2-oxo-4-imidazolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.095448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41898072
• LogD (pH = 7.4): 0.4190109
• Log P: 0.41901207
• 摩尔折射率: 86.4999 cm^3
• 极化性: 32.83471 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.99
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4