5-(1H-indole-3-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 687181
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c12c(nn(c1CCN(C(=O)c1c[nH]c3c1cccc3)C2)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1c[nH]c2c1cccc2)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H30N6O3/c1-28-21-7-10-30(24(32)18-15-26-20-6-3-2-5-17(18)20)16-19(21)22(27-28)23(31)25-8-4-9-29-11-13-33-14-12-29/h2-3,5-6,15,26H,4,7-14,16H2,1H3,(H,25,31)
• InChIKey: HOSBAYWNPMPXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indole-3-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(1H-indole-3-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-3-ylcarbonyl)-1-methyl-N-[3-(4-morpholinyl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.270629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8356279
• LogD (pH = 7.4): 0.45553473
• Log P: 0.57379204
• 摩尔折射率: 138.3919 cm^3
• 极化性: 48.551804 Å^3
• 极化表面积: 95.49 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: 6
• 质子供体: 2
• Log P: 1.25
• LOG S: -4.87
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 6