5-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 551235
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H22N6O/c1-10(6-12-7-11(2)17-18-12)16-15(22)14-8-13-9-20(3)4-5-21(13)19-14/h7-8,10H,4-6,9H2,1-3H3,(H,16,22)(H,17,18)
• InChIKey: MVVNNYZHBLAWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0930605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38193572
• LogD (pH = 7.4): 0.096467525
• Log P: 0.10770867
• 摩尔折射率: 97.0689 cm^3
• 极化性: 31.767233 Å^3
• 极化表面积: 78.84 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: 2
• Log P: -0.08
• LOG S: -2.65
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4