4-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-2-methyl-1,3-thiazole

• ChemBase编号: 430851
• 分子式: C22H17F2N3OS
• 平均质量: 409.4516864
• 单一同位素质量: 409.10603962
• SMILES: c12C(N(C(=O)c3nc(sc3)C)CCc1c1c([nH]2)cccc1)c1c(ccc(c1)F)F
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1c1cc(F)ccc1F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H17F2N3OS/c1-12-25-19(11-29-12)22(28)27-9-8-15-14-4-2-3-5-18(14)26-20(15)21(27)16-10-13(23)6-7-17(16)24/h2-7,10-11,21,26H,8-9H2,1H3
• InChIKey: PIBFZQDDONCYMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177621
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.291712
• LogD (pH = 7.4): 4.2917147
• Log P: 4.2917147
• 摩尔折射率: 107.8087 cm^3
• 极化性: 41.219402 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 4.14
• LOG S: -6.33
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2