2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide

• ChemBase编号: 617182
• 分子式: C15H17FN6OS
• 平均质量: 348.3984832
• 单一同位素质量: 348.11685841
• SMILES: c1(n(nnn1)C)SCCNC(=O)Cc1c([nH]c2c1cccc2F)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCSc1nnnn1C
• InChI: InChI=1S/C15H17FN6OS/c1-9-11(10-4-3-5-12(16)14(10)18-9)8-13(23)17-6-7-24-15-19-20-21-22(15)2/h3-5,18H,6-8H2,1-2H3,(H,17,23)
• InChIKey: LUGWGTASVVHREB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.330149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7027212
• LogD (pH = 7.4): 1.7027212
• Log P: 1.7027212
• 摩尔折射率: 104.5381 cm^3
• 极化性: 35.058315 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.37
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6