N-cyclopropyl-5-(2-oxopentanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 439202
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)CCC)CC2)C(=O)NC1CC1
• Canonical SMILES: CCCC(=O)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C15H20N4O3/c1-2-3-13(20)15(22)18-6-7-19-11(9-18)8-12(17-19)14(21)16-10-4-5-10/h8,10H,2-7,9H2,1H3,(H,16,21)
• InChIKey: PZLNKHVJLPDSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2-oxopentanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-oxopentanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-(2-oxopentanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6779276
• LogD (pH = 7.4): 0.6779285
• Log P: 0.67792857
• 摩尔折射率: 91.072 cm^3
• 极化性: 30.141726 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.61
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5