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

• ChemBase编号: 641526
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCCn1ncnc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCCn1cncn1
• InChI: InChI=1S/C13H19N7O/c1-18-5-6-20-11(8-18)7-12(17-20)13(21)15-3-2-4-19-10-14-9-16-19/h7,9-10H,2-6,8H2,1H3,(H,15,21)
• InChIKey: HCHJOSJXOWLQDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.334456
• LogD (pH = 7.4): -0.8570632
• Log P: -0.8458335
• 摩尔折射率: 102.0476 cm^3
• 极化性: 29.16054 Å^3
• 极化表面积: 80.87 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: -0.52
• LOG S: -2.17
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5