3-(1H-indol-3-yl)-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 465759
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H24N4O/c1-13(2)20-16-12-24(10-9-18(16)22-23-20)19(25)8-7-14-11-21-17-6-4-3-5-15(14)17/h3-6,11,13,21H,7-10,12H2,1-2H3,(H,22,23)
• InChIKey: QIGRENFKIAMJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(1H-indol-3-yl)propanoyl]-3-isopropyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.19

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.39955
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.928985
• LogD (pH = 7.4): 2.9294658
• Log P: 2.9294717
• 摩尔折射率: 100.0591 cm^3
• 极化性: 38.91451 Å^3
• 极化表面积: 64.78 Å^2