N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 444189
• 分子式: C16H17F3N6O2
• 平均质量: 382.3403896
• 单一同位素质量: 382.13650847
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H17F3N6O2/c17-16(18,19)12-4-2-1-3-11(12)9-25-10-13(22-23-25)14(26)20-5-7-24-8-6-21-15(24)27/h1-4,10H,5-9H2,(H,20,26)(H,21,27)
• InChIKey: UDUHLXCQOZWSGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-oxo-1-imidazolidinyl)ethyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.690423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0468624
• LogD (pH = 7.4): 1.046843
• Log P: 1.0468627
• 摩尔折射率: 101.4025 cm^3
• 极化性: 32.629887 Å^3
• 极化表面积: 92.15 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: 2
• Log P: 0.28
• LOG S: -3.54
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7