1-(4-fluorophenyl)-2-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase编号: 382863
• 分子式: C24H19FN4OS
• 平均质量: 430.4972632
• 单一同位素质量: 430.12636047
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)c2ccc(cc2)F)n2c(nc1C)scc2
• Canonical SMILES: Fc1ccc(cc1)C1c2[nH]c3c(c2CCN1C(=O)c1c(C)nc2n1ccs2)cccc3
• InChI: InChI=1S/C24H19FN4OS/c1-14-21(29-12-13-31-24(29)26-14)23(30)28-11-10-18-17-4-2-3-5-19(17)27-20(18)22(28)15-6-8-16(25)9-7-15/h2-9,12-13,22,27H,10-11H2,1H3
• InChIKey: MHYSOVDUVMWZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC传统名: 1-(4-fluorophenyl)-2-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• 别名: 1-(4-fluorophenyl)-2-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.18002
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8518715
• LogD (pH = 7.4): 3.8526711
• Log P: 3.8526814
• 摩尔折射率: 130.2386 cm^3
• 极化性: 45.403065 Å^3
• 极化表面积: 53.4 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: 4.43
• LOG S: -7.11
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 2