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

• ChemBase编号: 841449
• 分子式: C17H17N7O2S
• 平均质量: 383.42758
• 单一同位素质量: 383.11644382
• SMILES: c1(nn2c(c1)CN(C(=O)CSc1nc[nH]n1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CSc1nc[nH]n1
• InChI: InChI=1S/C17H17N7O2S/c25-15(10-27-17-18-11-19-21-17)23-6-7-24-13(9-23)8-14(22-24)16(26)20-12-4-2-1-3-5-12/h1-5,8,11H,6-7,9-10H2,(H,20,26)(H,18,19,21)
• InChIKey: WGMDFTBOKBHFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.061718
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0833929
• LogD (pH = 7.4): 1.0743468
• Log P: 1.0835167
• 摩尔折射率: 116.0582 cm^3
• 极化性: 38.107174 Å^3
• 极化表面积: 108.8 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: 2
• Log P: 0.77
• LOG S: -2.65
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 5