5-(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 462742
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H24N6O2/c1-10(2)15-18-16(25-21-15)13-5-4-7-23(13)17(24)14-11-9-22(3)8-6-12(11)19-20-14/h10,13H,4-9H2,1-3H3,(H,19,20)
• InChIKey: BRYNMWVTNBSKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-(1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidin-2-yl)-1,2,4-oxadiazole
• 别名: 3-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.846806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.061799362
• LogD (pH = 7.4): 1.3470048
• Log P: 1.5146309
• 摩尔折射率: 95.7532 cm^3
• 极化性: 34.907845 Å^3
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.84
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 3