N,5-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 779279
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C14H20N6O/c1-18-5-6-20-12(10-18)7-13(17-20)14(21)19(2)4-3-11-8-15-16-9-11/h7-9H,3-6,10H2,1-2H3,(H,15,16)
• InChIKey: CYEJJJYGGHQXAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39580387
• LogD (pH = 7.4): 0.08093321
• Log P: 0.092139885
• 摩尔折射率: 92.9674 cm^3
• 极化性: 30.009706 Å^3
• 极化表面积: 70.05 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: -0.97
• LOG S: -1.79
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4