1-phenyl-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 458583
• 分子式: C16H13N9O
• 平均质量: 347.33412
• 单一同位素质量: 347.12430608
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nc(n[nH]1)c1nccnc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C16H13N9O/c26-16(13-10-25(24-21-13)11-4-2-1-3-5-11)19-9-14-20-15(23-22-14)12-8-17-6-7-18-12/h1-8,10H,9H2,(H,19,26)(H,20,22,23)
• InChIKey: DRVSEQXOHJZNCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-phenyl-N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-{[3-(2-pyrazinyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.246304
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6952742
• LogD (pH = 7.4): 0.63992536
• Log P: 0.6960309
• 摩尔折射率: 103.9062 cm^3
• 极化性: 35.255768 Å^3
• 极化表面积: 127.16 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: 7
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.08
• 极化表面积: 127.16 Å^2
• 可自由旋转的化学键: 5