N,N-dimethyl-2-{[2-(pyridin-3-yl)acetamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 344223
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12n(nc(c1)CNC(=O)Cc1cnccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1cccnc1)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H22N6O2/c1-21(2)17(25)22-6-7-23-15(12-22)9-14(20-23)11-19-16(24)8-13-4-3-5-18-10-13/h3-5,9-10H,6-8,11-12H2,1-2H3,(H,19,24)
• InChIKey: NVPZLGHRGSKUOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(pyridin-3-yl)acetamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-{[2-(pyridin-3-yl)acetamido]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(pyridin-3-ylacetyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• 摩尔折射率: 104.1139 cm^3
• 极化性: 35.25769 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.792005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0066359
• LogD (pH = 7.4): -0.9267134
• Log P: -0.9255659

Provided by Chembridge

• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -1.62
• LOG S: -0.32