N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 503194
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: n12c(cc(n1)CNC(=O)Cc1ccc(n3nnnc3)cc1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)Cc1ccc(cc1)n1cnnn1)C
• InChI: InChI=1S/C20H26N8O/c1-15(2)12-26-7-8-27-19(13-26)10-17(23-27)11-21-20(29)9-16-3-5-18(6-4-16)28-14-22-24-25-28/h3-6,10,14-15H,7-9,11-13H2,1-2H3,(H,21,29)
• InChIKey: IIMWBHDZNLSMCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.949605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2745922
• LogD (pH = 7.4): 0.49370268
• Log P: 1.2331331
• 摩尔折射率: 124.2086 cm^3
• 极化性: 42.39782 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.53
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 7