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

• ChemBase编号: 521134
• 分子式: C16H14N8O
• 平均质量: 334.33536
• 单一同位素质量: 334.12905711
• SMILES: n1c(n[nH]c1CCNC(=O)c1cc2nn[nH]c2cc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H14N8O/c25-16(10-3-4-12-13(8-10)21-24-20-12)18-7-5-14-19-15(23-22-14)11-2-1-6-17-9-11/h1-4,6,8-9H,5,7H2,(H,18,25)(H,19,22,23)(H,20,21,24)
• InChIKey: BJDFYIRTYJRNKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.784933
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1326005
• LogD (pH = 7.4): 0.98463255
• Log P: 1.1415999
• 摩尔折射率: 102.7879 cm^3
• 极化性: 35.190113 Å^3
• 极化表面积: 125.13 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: 6
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.62
• 极化表面积: 125.13 Å^2
• 可自由旋转的化学键: 5