1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

• ChemBase编号: 474700
• 分子式: C17H21FN6O3
• 平均质量: 376.3854432
• 单一同位素质量: 376.16591678
• SMILES: n1(c2cc(NC(=O)NCC3CN(C(=O)C3)CCOC)c(cc2)F)cnnc1
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C17H21FN6O3/c1-27-5-4-23-9-12(6-16(23)25)8-19-17(26)22-15-7-13(2-3-14(15)18)24-10-20-21-11-24/h2-3,7,10-12H,4-6,8-9H2,1H3,(H2,19,22,26)
• InChIKey: SDOJNSVKUYMEBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea
• 别名: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.434791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8681155
• LogD (pH = 7.4): -0.86801904
• Log P: -0.8679792
• 摩尔折射率: 109.1137 cm^3
• 极化性: 36.39225 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.9
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7