2-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-diethylacetamide

• ChemBase编号: 641975
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CC(=O)N(CC)CC)C(=O)N1CCCC1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N1CCCC1)CC
• InChI: InChI=1S/C24H33N5O2/c1-3-27(4-2)22(30)18-26-15-12-21-20(17-26)23(24(31)28-13-8-9-14-28)25-29(21)16-19-10-6-5-7-11-19/h5-7,10-11H,3-4,8-9,12-18H2,1-2H3
• InChIKey: LAYLGCFZIMZAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-benzyl-3-(pyrrolidine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-diethylacetamide
• IUPAC传统名: 2-[1-benzyl-3-(pyrrolidine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-diethylacetamide
• 别名: 2-[1-benzyl-3-(1-pyrrolidinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-diethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0170225
• LogD (pH = 7.4): 1.6982195
• Log P: 1.7198129
• 摩尔折射率: 134.6524 cm^3
• 极化性: 46.468815 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.96
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5