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

• ChemBase编号: 709282
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nn2c(c1)CN(C(=O)C(N(C)C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CN(C(C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C)C
• InChI: InChI=1S/C18H24N6O2/c1-13(22(2)3)18(26)23-8-9-24-15(12-23)10-16(21-24)17(25)20-11-14-6-4-5-7-19-14/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,25)
• InChIKey: PARHEMMUYCZURA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4722786
• LogD (pH = 7.4): -0.7228336
• Log P: -0.17342484
• 摩尔折射率: 109.1433 cm^3
• 极化性: 37.27345 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -0.69
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5