3-(2,5-dioxoimidazolidin-4-yl)-N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}propanamide

• ChemBase编号: 375492
• 分子式: C13H16F3N5O3
• 平均质量: 347.2930496
• 单一同位素质量: 347.12052406
• SMILES: c1(nn(c(c1)C)CCNC(=O)CCC1C(=O)NC(=O)N1)C(F)(F)F
• Canonical SMILES: O=C(CCC1NC(=O)NC1=O)NCCn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C13H16F3N5O3/c1-7-6-9(13(14,15)16)20-21(7)5-4-17-10(22)3-2-8-11(23)19-12(24)18-8/h6,8H,2-5H2,1H3,(H,17,22)(H2,18,19,23,24)
• InChIKey: XBQUXEZCNQHIKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63239
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.12506764
• LogD (pH = 7.4): -0.1275393
• Log P: -0.12503242
• 摩尔折射率: 86.7931 cm^3
• 极化性: 28.057808 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.72
• LOG S: -2.43
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7