1-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 314586
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)C(=O)Cn1nc(cc1)C
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C25H26N4O2/c1-3-31-19-10-8-18(9-11-19)25-24-21(20-6-4-5-7-22(20)26-24)13-15-29(25)23(30)16-28-14-12-17(2)27-28/h4-12,14,25-26H,3,13,15-16H2,1-2H3
• InChIKey: PXRAARQBGJIVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 1-(4-ethoxyphenyl)-2-[(3-methyl-1H-pyrazol-1-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.18029
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4164848
• LogD (pH = 7.4): 3.4173594
• Log P: 3.4173706
• 摩尔折射率: 131.6339 cm^3
• 极化性: 47.3402 Å^3
• 极化表面积: 63.15 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -6.28
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3