N-{2-fluoro-5-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}-2-methylpropanamide

• ChemBase编号: 816896
• 分子式: C15H20FN7O2S
• 平均质量: 381.4284032
• 单一同位素质量: 381.13832214
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)NC(=O)C(C)C)F)NCCSc1nnnn1C
• InChI: InChI=1S/C15H20FN7O2S/c1-9(2)13(24)19-12-8-10(4-5-11(12)16)18-14(25)17-6-7-26-15-20-21-22-23(15)3/h4-5,8-9H,6-7H2,1-3H3,(H,19,24)(H2,17,18,25)
• InChIKey: WHYYPWHUYPBFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-fluoro-5-[({2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}-2-methylpropanamide
• IUPAC传统名: N-{2-fluoro-5-[({2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}carbamoyl)amino]phenyl}-2-methylpropanamide
• 别名: N-(2-fluoro-5-{[({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)carbonyl]amino}phenyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.747998
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9589894
• LogD (pH = 7.4): 1.9589711
• Log P: 1.9589896
• 摩尔折射率: 112.7762 cm^3
• 极化性: 36.069515 Å^3
• 极化表面积: 113.83 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: 3
• Log P: 1.96
• LOG S: -3.65
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 7