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

• ChemBase编号: 734180
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nn2c(c1)CN(C(=O)C1C(C1)(C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C1CC1(C)C)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-19(2)10-15(19)18(26)23-7-8-24-14(12-23)9-16(22-24)17(25)21-11-13-5-3-4-6-20-13/h3-6,9,15H,7-8,10-12H2,1-2H3,(H,21,25)
• InChIKey: RNZCWTJZUMSEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethylcyclopropanecarbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(2,2-dimethylcyclopropanecarbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(2,2-dimethylcyclopropyl)carbonyl]-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): 0.71520495
• LogD (pH = 7.4): 0.7329435
• Log P: 0.73317486
• 摩尔折射率: 107.6433 cm^3
• 极化性: 36.859695 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: -0.3
• LOG S: -1.53
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4