3-[(2-fluorophenyl)formamido]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 581323
• 分子式: C14H17FN6O2S
• 平均质量: 352.3871832
• 单一同位素质量: 352.11177303
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: O=C(CCNC(=O)c1ccccc1F)NCCSc1nnnn1C
• InChI: InChI=1S/C14H17FN6O2S/c1-21-14(18-19-20-21)24-9-8-16-12(22)6-7-17-13(23)10-4-2-3-5-11(10)15/h2-5H,6-9H2,1H3,(H,16,22)(H,17,23)
• InChIKey: PWNGQYGGEIGVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• 别名: 2-fluoro-N-[3-({2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}amino)-3-oxopropyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.227763
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.555962
• LogD (pH = 7.4): 0.5559615
• Log P: 0.5559621
• 摩尔折射率: 101.7534 cm^3
• 极化性: 32.906197 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.38
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8