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

• ChemBase编号: 397255
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c12c(nn(c1CCN(C(=O)c1nonc1C)C2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nonc1C)CC1CC1
• InChI: InChI=1S/C17H21N5O4/c1-3-25-17(24)15-12-9-21(16(23)14-10(2)19-26-20-14)7-6-13(12)22(18-15)8-11-4-5-11/h11H,3-9H2,1-2H3
• InChIKey: MPBNPMSULPWNLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-[(4-methyl-1,2,5-oxadiazol-3-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): 0.58753777
• LogD (pH = 7.4): 0.5875379
• Log P: 0.5875379
• 摩尔折射率: 104.6773 cm^3
• 极化性: 34.244244 Å^3
• 极化表面积: 103.35 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: 2.09
• LOG S: -3.62
• 极化表面积: 103.35 Å^2
• 可自由旋转的化学键: 4