1-(naphthalen-1-ylmethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 699446
• 分子式: C24H20N6O2
• 平均质量: 424.4546
• 单一同位素质量: 424.16477391
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H20N6O2/c31-24(25-14-13-22-26-23(28-32-22)18-8-2-1-3-9-18)21-16-30(29-27-21)15-19-11-6-10-17-7-4-5-12-20(17)19/h1-12,16H,13-15H2,(H,25,31)
• InChIKey: YALZQPUBFMIHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalen-1-ylmethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(naphthalen-1-ylmethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(1-naphthylmethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7168455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1984344
• LogD (pH = 7.4): 4.1984153
• Log P: 4.1984344
• 摩尔折射率: 142.6505 cm^3
• 极化性: 46.620464 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.29
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7