ethyl 1-(cyclopropylmethyl)-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 733916
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: c12c(nn(c1CCN(C(=O)c1nn3c(c1)nc(cc3C)C)C2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nn2c(c1)nc(cc2C)C)CC1CC1
• InChI: InChI=1S/C22H26N6O3/c1-4-31-22(30)20-16-12-26(8-7-18(16)27(25-20)11-15-5-6-15)21(29)17-10-19-23-13(2)9-14(3)28(19)24-17/h9-10,15H,4-8,11-12H2,1-3H3
• InChIKey: ZUWKJJQWUKDWQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8779763
• LogD (pH = 7.4): 1.8779807
• Log P: 1.8779807
• 摩尔折射率: 137.172 cm^3
• 极化性: 42.847584 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.86
• LOG S: -5.67
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4