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

• ChemBase编号: 722855
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2[nH]ccc2cc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)C)NCCCN1CCOCC1
• InChI: InChI=1S/C24H30N6O3/c1-28-21-6-10-30(24(32)18-4-3-17-5-8-25-20(17)15-18)16-19(21)22(27-28)23(31)26-7-2-9-29-11-13-33-14-12-29/h3-5,8,15,25H,2,6-7,9-14,16H2,1H3,(H,26,31)
• InChIKey: BVYGEQGXUWRXJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indole-6-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-6-carbonyl)-1-methyl-N-[3-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-6-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: 13.966915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8356279
• LogD (pH = 7.4): 0.45553517
• Log P: 0.57379204
• 摩尔折射率: 138.3919 cm^3
• 极化性: 48.5471 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: 1.15
• LOG S: -4.47
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 6