N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,1,3-benzoxadiazole-5-carboxamide

• ChemBase编号: 638451
• 分子式: C17H19N7O3
• 平均质量: 369.37786
• 单一同位素质量: 369.1549375
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(non3)cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)non2)N(C)C
• InChI: InChI=1S/C17H19N7O3/c1-22(2)17(26)23-5-6-24-13(10-23)8-12(19-24)9-18-16(25)11-3-4-14-15(7-11)21-27-20-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,18,25)
• InChIKey: YHKNPHUDTVACHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,1,3-benzoxadiazole-5-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2,1,3-benzoxadiazole-5-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-2,1,3-benzoxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.33806387
• LogD (pH = 7.4): -0.3380366
• Log P: -0.33803618
• 摩尔折射率: 108.2962 cm^3
• 极化性: 36.778866 Å^3
• 极化表面积: 109.39 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: -0.07
• LOG S: -3.14
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 3