1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 679433
• 分子式: C23H20FN3OS2
• 平均质量: 437.5528032
• 单一同位素质量: 437.1031825
• SMILES: c12C(N(C(=O)CSc3nc(cs3)C)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: Cc1csc(n1)SCC(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C23H20FN3OS2/c1-14-12-29-23(25-14)30-13-20(28)27-11-10-16-15-6-3-5-9-19(15)26-21(16)22(27)17-7-2-4-8-18(17)24/h2-9,12,22,26H,10-11,13H2,1H3
• InChIKey: NGGPAXCNIIFRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 1-(2-fluorophenyl)-2-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.177786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.592962
• LogD (pH = 7.4): 4.5930014
• Log P: 4.593002
• 摩尔折射率: 119.3233 cm^3
• 极化性: 46.65229 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.39
• LOG S: -7.18
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4