5-(2-methylpropanoyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 704985
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nn2c(c1)CN(C(=O)C(C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C(C)C
• InChI: InChI=1S/C17H21N5O2/c1-12(2)17(24)21-7-8-22-14(11-21)9-15(20-22)16(23)19-10-13-5-3-4-6-18-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: UCIJJHXECPXKSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5918648
• LogD (pH = 7.4): 0.60960317
• Log P: 0.60983455
• 摩尔折射率: 100.4218 cm^3
• 极化性: 33.90884 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -0.82
• LOG S: -0.9
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4