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

• ChemBase编号: 819848
• 分子式: C26H32ClN5O3
• 平均质量: 498.01698
• 单一同位素质量: 497.21936759
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(c2c(Cl)cccc2)cc1)C)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(o1)c1ccccc1Cl)C)NCCCN1CCOCC1
• InChI: InChI=1S/C26H32ClN5O3/c1-30-23-9-12-32(17-19-7-8-24(35-19)20-5-2-3-6-22(20)27)18-21(23)25(29-30)26(33)28-10-4-11-31-13-15-34-16-14-31/h2-3,5-8H,4,9-18H2,1H3,(H,28,33)
• InChIKey: DIKGAQMYRZIFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2-chlorophenyl)furan-2-yl]methyl}-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-{[5-(2-chlorophenyl)furan-2-yl]methyl}-1-methyl-N-[3-(morpholin-4-yl)propyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[5-(2-chlorophenyl)-2-furyl]methyl}-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: 14.120256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6325874
• LogD (pH = 7.4): 2.0631554
• Log P: 2.3499522
• 摩尔折射率: 149.1857 cm^3
• 极化性: 53.4906 Å^3
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.66
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 8