2-methyl-5-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 376833
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C17H22N6O2/c1-10(2)16-19-17(25-21-16)13-5-4-6-22(13)9-12-8-15(24)23-14(18-12)7-11(3)20-23/h7-8,10,13,18H,4-6,9H2,1-3H3
• InChIKey: NVRRLHHXDLZNIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.654949
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.723823
• LogD (pH = 7.4): 2.3425946
• Log P: 2.36069
• 摩尔折射率: 96.1758 cm^3
• 极化性: 34.844334 Å^3
• 极化表面积: 89.08 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: 0.83
• LOG S: -1.4
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 4