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

• ChemBase编号: 857870
• 分子式: C13H17FN6O3S
• 平均质量: 356.3758832
• 单一同位素质量: 356.10668765
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1cc(n2cnnc2)ccc1F)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C13H17FN6O3S/c1-19(24(2,22)23)6-5-15-13(21)18-12-7-10(3-4-11(12)14)20-8-16-17-9-20/h3-4,7-9H,5-6H2,1-2H3,(H2,15,18,21)
• InChIKey: GFFLEDMYIXOWTP-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-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC传统名: 1-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• 别名: N-{2-[({[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]amino}carbonyl)amino]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.431166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.213057
• LogD (pH = 7.4): -1.212961
• Log P: -1.2129209
• 摩尔折射率: 98.7667 cm^3
• 极化性: 33.22007 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: 0.1
• LOG S: -3.19
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5