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

• ChemBase编号: 714747
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)Nc1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C17H20N8O/c1-11(2)24-7-8-25-12(10-24)9-15(21-25)17(26)18-14-6-4-3-5-13(14)16-19-22-23-20-16/h3-6,9,11H,7-8,10H2,1-2H3,(H,18,26)(H,19,20,22,23)
• InChIKey: IJYFLHZKXCTDMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1570706
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15598507
• LogD (pH = 7.4): -9.119631E-4
• Log P: -0.21150395
• 摩尔折射率: 123.1037 cm^3
• 极化性: 36.87416 Å^3
• 极化表面积: 104.62 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: 6
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.93
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 4