5-[3-(furan-2-yl)benzoyl]-1-methyl-N-[3-(morpholin-4-yl)propyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 515873
• 分子式: C26H31N5O4
• 平均质量: 477.55544
• 单一同位素质量: 477.2376045
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(c2occc2)ccc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccc(c1)c1ccco1)C)NCCCN1CCOCC1
• InChI: InChI=1S/C26H31N5O4/c1-29-22-8-11-31(26(33)20-6-2-5-19(17-20)23-7-3-14-35-23)18-21(22)24(28-29)25(32)27-9-4-10-30-12-15-34-16-13-30/h2-3,5-7,14,17H,4,8-13,15-16,18H2,1H3,(H,27,32)
• InChIKey: WDBTVKNBUJGZPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(furan-2-yl)benzoyl]-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-[3-(furan-2-yl)benzoyl]-1-methyl-N-[3-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[3-(2-furyl)benzoyl]-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: 14.004136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22691792
• LogD (pH = 7.4): 1.0642452
• Log P: 1.182502
• 摩尔折射率: 144.8325 cm^3
• 极化性: 51.160404 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.91
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 7