1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}but-2-yn-1-one

• ChemBase编号: 477410
• 分子式: C22H17F3N2O
• 平均质量: 382.3783896
• 单一同位素质量: 382.12929783
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)C(=O)C#CC
• Canonical SMILES: CC#CC(=O)N1CCc2c(C1c1cccc(c1)C(F)(F)F)[nH]c1c2cccc1
• InChI: InChI=1S/C22H17F3N2O/c1-2-6-19(28)27-12-11-17-16-9-3-4-10-18(16)26-20(17)21(27)14-7-5-8-15(13-14)22(23,24)25/h3-5,7-10,13,21,26H,11-12H2,1H3
• InChIKey: BDCOPPOGTGLBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(trifluoromethyl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}but-2-yn-1-one
• IUPAC传统名: 1-{1-[3-(trifluoromethyl)phenyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}but-2-yn-1-one
• 别名: 2-(2-butynoyl)-1-[3-(trifluoromethyl)phenyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.17952
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.1040225
• LogD (pH = 7.4): 5.104023
• Log P: 5.104023
• 摩尔折射率: 102.0431 cm^3
• 极化性: 38.30927 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.62
• LOG S: -7.27
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2