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

• ChemBase编号: 391477
• 分子式: C14H11N9O
• 平均质量: 321.29684
• 单一同位素质量: 321.10865602
• SMILES: c1(nc([nH]n1)CNC(=O)c1cc2nn[nH]c2cc1)c1nccnc1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C14H11N9O/c24-14(8-1-2-9-10(5-8)20-23-19-9)17-7-12-18-13(22-21-12)11-6-15-3-4-16-11/h1-6H,7H2,(H,17,24)(H,18,21,22)(H,19,20,23)
• InChIKey: CWPYVLBILBRVFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.92887
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.10259336
• LogD (pH = 7.4): -0.012060231
• Log P: 0.104165554
• 摩尔折射率: 95.5596 cm^3
• 极化性: 32.488514 Å^3
• 极化表面积: 138.02 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: 7
• 质子供体: 3
• Log P: 0.39
• LOG S: -1.88
• 极化表面积: 138.02 Å^2
• 可自由旋转的化学键: 4