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

• ChemBase编号: 626128
• 分子式: C24H23F3N4
• 平均质量: 424.4614296
• 单一同位素质量: 424.18748142
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(C(F)(F)F)ccc1)CCCn1nccc1
• Canonical SMILES: FC(c1cccc(c1)C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1)(F)F
• InChI: InChI=1S/C24H23F3N4/c25-24(26,27)18-7-3-6-17(16-18)23-22-20(19-8-1-2-9-21(19)29-22)10-15-30(23)12-5-14-31-13-4-11-28-31/h1-4,6-9,11,13,16,23,29H,5,10,12,14-15H2
• InChIKey: AGIWAXVIVYJIPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.271927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.075782
• LogD (pH = 7.4): 4.8929133
• Log P: 4.9249234
• 摩尔折射率: 126.9886 cm^3
• 极化性: 44.10404 Å^3
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -6.75
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5