5-(3-methylbutanoyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 468363
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn2c(c1)CN(C(=O)CC(C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CC(CC(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C18H23N5O2/c1-13(2)9-17(24)22-7-8-23-15(12-22)10-16(21-23)18(25)20-11-14-5-3-4-6-19-14/h3-6,10,13H,7-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: LVFXAKFZHDPQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutanoyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(3-methylbutanoyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(3-methylbutanoyl)-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): 0.7804663
• LogD (pH = 7.4): 0.79820466
• Log P: 0.79843605
• 摩尔折射率: 104.9969 cm^3
• 极化性: 35.744217 Å^3
• 极化表面积: 80.12 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: -0.29
• LOG S: -1.45
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5