2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 714260
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)N(C(=O)N1C)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN5O3/c1-22(15(25)8-14-17(26)24(3)18(27)23(14)2)10-12-9-20-21-16(12)11-4-6-13(19)7-5-11/h4-7,9,14H,8,10H2,1-3H3,(H,20,21)
• InChIKey: BGOMTBQPNOSHLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.011036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7688067
• LogD (pH = 7.4): 0.7689266
• Log P: 0.76892823
• 摩尔折射率: 96.265 cm^3
• 极化性: 37.264732 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.75
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5