3-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 529266
• 分子式: C27H27N5O
• 平均质量: 437.53618
• 单一同位素质量: 437.22156051
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN1CCc2c(C1c1cnn(c1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C27H27N5O/c1-17(2)32-16-20(14-28-32)26-25-22(21-8-4-6-10-24(21)29-25)11-12-31(26)15-19-13-18-7-3-5-9-23(18)30-27(19)33/h3-10,13-14,16-17,26,29H,11-12,15H2,1-2H3,(H,30,33)
• InChIKey: FTQJMBQOTJOHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[1-(1-isopropylpyrazol-4-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-1H-quinolin-2-one
• 别名: 3-{[1-(1-isopropyl-1H-pyrazol-4-yl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.554621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.698976
• LogD (pH = 7.4): 4.1779766
• Log P: 4.189276
• 摩尔折射率: 144.3776 cm^3
• 极化性: 50.91287 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.2
• LOG S: -5.97
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 3