3-({2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 396347
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: c1(nc(no1)CN1Cc2n(nc(c2)CCC(=O)NC2CC2)CC1)C(=O)N
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C16H21N7O3/c17-15(25)16-19-13(21-26-16)9-22-5-6-23-12(8-22)7-11(20-23)3-4-14(24)18-10-1-2-10/h7,10H,1-6,8-9H2,(H2,17,25)(H,18,24)
• InChIKey: CGMRXIGBJZPPJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({2-[2-(cyclopropylcarbamoyl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-[3-(cyclopropylamino)-3-oxopropyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.143117
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9881861
• LogD (pH = 7.4): -0.9859277
• Log P: -0.9858473
• 摩尔折射率: 104.1225 cm^3
• 极化性: 34.448723 Å^3
• 极化表面积: 132.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.98
• LOG S: -1.44
• 极化表面积: 132.17 Å^2
• 可自由旋转的化学键: 7