methyl 5-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 557112
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c12c(n[nH]c1CCN(c1oc(nn1)C1CCC1)C2)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1CN(CC2)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C14H17N5O3/c1-21-13(20)11-9-7-19(6-5-10(9)15-16-11)14-18-17-12(22-14)8-3-2-4-8/h8H,2-7H2,1H3,(H,15,16)
• InChIKey: FHOIQWBLZDULHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 5-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: methyl 5-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.895589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0435637
• LogD (pH = 7.4): 1.0422304
• Log P: 1.0435816
• 摩尔折射率: 80.5772 cm^3
• 极化性: 28.825691 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.53
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 4