3,5-dimethyl-1-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)-1H-pyrazole

• ChemBase编号: 776955
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)CC2)c2n(nc1)CCCC2
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C17H23N5O/c1-12-9-13(2)22(19-12)14-6-8-20(11-14)17(23)15-10-18-21-7-4-3-5-16(15)21/h9-10,14H,3-8,11H2,1-2H3
• InChIKey: FIWGSUFMVOMOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)-1H-pyrazole
• IUPAC传统名: 3,5-dimethyl-1-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-yl)pyrazole
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8981252
• LogD (pH = 7.4): 0.90089667
• Log P: 0.9009321
• 摩尔折射率: 111.6765 cm^3
• 极化性: 33.0354 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.2
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 2