1-(6-fluoropyridin-3-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 361799
• 分子式: C10H12FN7OS
• 平均质量: 297.3119832
• 单一同位素质量: 297.08080726
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cnc(F)cc1
• Canonical SMILES: O=C(Nc1ccc(nc1)F)NCCSc1nnnn1C
• InChI: InChI=1S/C10H12FN7OS/c1-18-10(15-16-17-18)20-5-4-12-9(19)14-7-2-3-8(11)13-6-7/h2-3,6H,4-5H2,1H3,(H2,12,14,19)
• InChIKey: IUOMTACOANAPKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoropyridin-3-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(6-fluoropyridin-3-yl)-3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(6-fluoropyridin-3-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.370131
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65401524
• LogD (pH = 7.4): 0.65401095
• Log P: 0.65401536
• 摩尔折射率: 87.5696 cm^3
• 极化性: 26.659107 Å^3
• 极化表面积: 97.62 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: 0.99
• LOG S: -2.21
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5