ethyl 1-(cyclopropylmethyl)-5-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 410821
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c12c(nn(c1CCN(C(=O)c1noc(c1)CC(C)C)C2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1noc(c1)CC(C)C)CC1CC1
• InChI: InChI=1S/C21H28N4O4/c1-4-28-21(27)19-16-12-24(8-7-18(16)25(22-19)11-14-5-6-14)20(26)17-10-15(29-23-17)9-13(2)3/h10,13-14H,4-9,11-12H2,1-3H3
• InChIKey: JASUEXBRDSAQPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-[(5-isobutyl-3-isoxazolyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 极化性: 40.545757 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6855392
• LogD (pH = 7.4): 2.6855392
• Log P: 2.6855392
• 摩尔折射率: 119.9805 cm^3

Provided by Chembridge

• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 3.05
• LOG S: -5.62