N-ethyl-5-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 547630
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1CN(C)CC2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H26N6O2/c1-5-23(10-14-18-15(25-21-14)8-11(2)3)17(24)16-12-9-22(4)7-6-13(12)19-20-16/h11H,5-10H2,1-4H3,(H,19,20)
• InChIKey: ZHHVNWLSPNWCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.868885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07037857
• LogD (pH = 7.4): 1.338558
• Log P: 1.5061382
• 摩尔折射率: 97.7906 cm^3
• 极化性: 35.62408 Å^3
• 极化表面积: 91.15 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: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.88
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 6