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

• ChemBase编号: 383180
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nn2c(c1)CN(CC2)CC(C)C)C(=O)NCc1ncccc1
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C17H23N5O/c1-13(2)11-21-7-8-22-15(12-21)9-16(20-22)17(23)19-10-14-5-3-4-6-18-14/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,19,23)
• InChIKey: FQWLUDDEGJSFCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14554755
• LogD (pH = 7.4): 1.3052509
• Log P: 1.3837212
• 摩尔折射率: 100.6934 cm^3
• 极化性: 34.119446 Å^3
• 极化表面积: 63.05 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: 0.19
• LOG S: -1.66
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5