1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 863282
• 分子式: C15H19FN6O3S
• 平均质量: 382.4131632
• 单一同位素质量: 382.12233772
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc(n2cnnc2)ccc1F
• Canonical SMILES: O=C(Nc1cc(ccc1F)n1cnnc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H19FN6O3S/c16-13-4-3-12(21-10-18-19-11-21)9-14(13)20-15(23)17-5-8-26(24,25)22-6-1-2-7-22/h3-4,9-11H,1-2,5-8H2,(H2,17,20,23)
• InChIKey: FBCKLNYQBLLNQC-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-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 1-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.431294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6550703
• LogD (pH = 7.4): -0.6549743
• Log P: -0.65493417
• 摩尔折射率: 106.4315 cm^3
• 极化性: 36.157467 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.45
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5