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

• ChemBase编号: 852393
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCc1[nH]c(nn1)c1ccccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C17H19N7O/c1-23-7-8-24-13(11-23)9-14(22-24)17(25)18-10-15-19-16(21-20-15)12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3,(H,18,25)(H,19,20,21)
• InChIKey: DRIIRRQUGXHKMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.8179574
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19384266
• LogD (pH = 7.4): 0.27747363
• Log P: 0.29463366
• 摩尔折射率: 117.2279 cm^3
• 极化性: 35.703777 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.19
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4