5-fluoro-3-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1H-indole-2-carboxamide

• ChemBase编号: 373952
• 分子式: C15H15FN4OS2
• 平均质量: 350.4342032
• 单一同位素质量: 350.06713134
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C15H15FN4OS2/c1-8-11-7-10(16)3-4-12(11)18-13(8)14(21)17-5-6-22-15-20-19-9(2)23-15/h3-4,7,18H,5-6H2,1-2H3,(H,17,21)
• InChIKey: CORHVKNMAABQBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.600204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4750595
• LogD (pH = 7.4): 2.4750617
• Log P: 2.4750621
• 摩尔折射率: 92.551 cm^3
• 极化性: 34.863422 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.63
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5