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

• ChemBase编号: 518135
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(c(C(=O)N3C(c4nc(no4)C(C)C)CCC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC2c2onc(n2)C(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C19H24N6O2/c1-10(2)16-21-18(27-23-16)14-7-6-8-25(14)19(26)13-9-11(3)20-17-15(13)12(4)22-24(17)5/h9-10,14H,6-8H2,1-5H3
• InChIKey: KWQGCEJIKVCHFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.2

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.141612
• LogD (pH = 7.4): 2.141738
• Log P: 2.1417394
• 摩尔折射率: 112.8074 cm^3
• 极化性: 38.029472 Å^3
• 极化表面积: 89.94 Å^2