3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,5-thiadiazole

• ChemBase编号: 585871
• 分子式: C20H15FN4OS
• 平均质量: 378.4227032
• 单一同位素质量: 378.09506034
• SMILES: c12C(N(C(=O)c3nsnc3)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nsnc1
• InChI: InChI=1S/C20H15FN4OS/c21-15-7-3-1-6-14(15)19-18-13(12-5-2-4-8-16(12)23-18)9-10-25(19)20(26)17-11-22-27-24-17/h1-8,11,19,23H,9-10H2
• InChIKey: OKUHGEKNHZWEOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,5-thiadiazole
• IUPAC传统名: 3-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,5-thiadiazole
• 别名: 1-(2-fluorophenyl)-2-(1,2,5-thiadiazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.749607
• LogD (pH = 7.4): 3.749607
• Log P: 3.749607
• 摩尔折射率: 102.7194 cm^3
• 极化性: 38.953293 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2