1-{3-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole

• ChemBase编号: 826658
• 分子式: C23H22F2N4
• 平均质量: 392.4443864
• 单一同位素质量: 392.18125316
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(ccc(c1)F)F)CCCn1nccc1
• Canonical SMILES: Fc1ccc(c(c1)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1)F
• InChI: InChI=1S/C23H22F2N4/c24-16-7-8-20(25)19(15-16)23-22-18(17-5-1-2-6-21(17)27-22)9-14-28(23)11-4-13-29-12-3-10-26-29/h1-3,5-8,10,12,15,23,27H,4,9,11,13-14H2
• InChIKey: LVGAMXBAAISRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2,5-difluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole
• IUPAC传统名: 1-{3-[1-(2,5-difluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}pyrazole
• 别名: 1-(2,5-difluorophenyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.26967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8083746
• LogD (pH = 7.4): 4.3198485
• Log P: 4.332479
• 摩尔折射率: 121.4477 cm^3
• 极化性: 42.502872 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.89
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5