5-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase编号: 780706
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1Cc2c(n[nH]c2CC1)C1CCCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCc2c(C1)c(n[nH]2)C1CCCC1
• InChI: InChI=1S/C20H24N6O/c1-12-9-18-21-17(10-13(2)26(18)24-12)20(27)25-8-7-16-15(11-25)19(23-22-16)14-5-3-4-6-14/h9-10,14H,3-8,11H2,1-2H3,(H,22,23)
• InChIKey: OHFIEAHZYDGDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-cyclopentyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 5-{3-cyclopentyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine
• 别名: 3-cyclopentyl-5-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2272758
• LogD (pH = 7.4): 2.227888
• Log P: 2.227896
• 摩尔折射率: 114.8048 cm^3
• 极化性: 38.361404 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.05
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2