4-{1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

• ChemBase编号: 787460
• 分子式: C18H13N7O
• 平均质量: 343.34212
• 单一同位素质量: 343.11815807
• SMILES: c1(c2n(c3cc(c4nnc([nH]4)C)ccc3)ccn2)c2c(non2)ccc1
• Canonical SMILES: Cc1nnc([nH]1)c1cccc(c1)n1ccnc1c1cccc2c1non2
• InChI: InChI=1S/C18H13N7O/c1-11-20-17(22-21-11)12-4-2-5-13(10-12)25-9-8-19-18(25)14-6-3-7-15-16(14)24-26-23-15/h2-10H,1H3,(H,20,21,22)
• InChIKey: YSHJBBUSQIXGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]imidazol-2-yl}-2,1,3-benzoxadiazole
• 别名: 4-{1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• Acid pKa: 10.532359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9429028
• LogD (pH = 7.4): 2.175293
• Log P: 2.1801167
• 摩尔折射率: 127.8981 cm^3
• 极化性: 38.313057 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.65
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 3