4-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-thiazole

• ChemBase编号: 375284
• 分子式: C22H16F3N3OS
• 平均质量: 427.4421496
• 单一同位素质量: 427.09661781
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)c1ncsc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1)c1cscn1
• InChI: InChI=1S/C22H16F3N3OS/c23-22(24,25)14-5-3-4-13(10-14)20-19-16(15-6-1-2-7-17(15)27-19)8-9-28(20)21(29)18-11-30-12-26-18/h1-7,10-12,20,27H,8-9H2
• InChIKey: OWVBETKKGDUALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-thiazole
• IUPAC传统名: 4-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-thiazole
• 别名: 2-(1,3-thiazol-4-ylcarbonyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7610946
• LogD (pH = 7.4): 4.7610946
• Log P: 4.7610946
• 摩尔折射率: 108.9089 cm^3
• 极化性: 41.11315 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.24
• LOG S: -6.54
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2