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

• ChemBase编号: 683990
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C20H25N7O/c1-15(2)12-25-8-9-26-18(13-25)10-16(23-26)11-21-20(28)19-14-27(24-22-19)17-6-4-3-5-7-17/h3-7,10,14-15H,8-9,11-13H2,1-2H3,(H,21,28)
• InChIKey: OIIVDVZMDIDPSV-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}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.450718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20137882
• LogD (pH = 7.4): 1.5668824
• Log P: 2.3063364
• 摩尔折射率: 119.569 cm^3
• 极化性: 41.216434 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6