1-(1-ethyl-5-{[2-(furan-2-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)pyrrolidine

• ChemBase编号: 772481
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1c(c2occc2)cccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccccc1c1ccco1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H28N4O2/c1-2-28-21-11-14-26(16-18-8-3-4-9-19(18)22-10-7-15-30-22)17-20(21)23(25-28)24(29)27-12-5-6-13-27/h3-4,7-10,15H,2,5-6,11-14,16-17H2,1H3
• InChIKey: ICBLYAHUQKLPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-{[2-(furan-2-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)pyrrolidine
• IUPAC传统名: 1-(1-ethyl-5-{[2-(furan-2-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)pyrrolidine
• 别名: 1-ethyl-5-[2-(2-furyl)benzyl]-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1333863
• LogD (pH = 7.4): 2.6887987
• Log P: 2.952084
• 摩尔折射率: 129.7307 cm^3
• 极化性: 45.71027 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4