2-{2-[2-(trifluoromethyl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 316978
• 分子式: C24H18F3N3O
• 平均质量: 421.4144296
• 单一同位素质量: 421.14019687
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)C(c2c(c3c([nH]2)cccc3)CC1)c1ncccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H18F3N3O/c25-24(26,27)18-9-3-1-8-17(18)23(31)30-14-12-16-15-7-2-4-10-19(15)29-21(16)22(30)20-11-5-6-13-28-20/h1-11,13,22,29H,12,14H2
• InChIKey: JJBZPTSKFUMTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(trifluoromethyl)benzoyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC传统名: 2-{2-[2-(trifluoromethyl)benzoyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• 别名: 1-(2-pyridinyl)-2-[2-(trifluoromethyl)benzoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143905
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.726963
• LogD (pH = 7.4): 4.732371
• Log P: 4.7324405
• 摩尔折射率: 111.4685 cm^3
• 极化性: 42.35947 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: 4.15
• LOG S: -6.89
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2