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

• ChemBase编号: 782492
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1ncccc1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C16H21N5O/c1-12(2)20-7-8-21-14(11-20)9-15(19-21)16(22)18-10-13-5-3-4-6-17-13/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,18,22)
• InChIKey: PJXCKNKJXRWXEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.00392665
• LogD (pH = 7.4): 0.8762147
• Log P: 0.9128011
• 摩尔折射率: 96.1166 cm^3
• 极化性: 32.27988 Å^3
• 极化表面积: 63.05 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: -0.34
• LOG S: -1.1
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4