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

• ChemBase编号: 325871
• 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)C(C)(C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-18(2,3)17(25)22-8-9-23-14(12-22)10-15(21-23)16(24)20-11-13-6-4-5-7-19-13/h4-7,10H,8-9,11-12H2,1-3H3,(H,20,24)
• InChIKey: JTMSDGQVBDESNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1478789
• LogD (pH = 7.4): 1.1656175
• Log P: 1.1658489
• 摩尔折射率: 104.9228 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -1.3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4