5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-1-(4-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 788321
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(c2cc(c3c(n(nc3)C)C)on2)n(ncn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncnc1c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C17H16N6O2/c1-11-14(9-19-22(11)2)16-8-15(21-25-16)17-18-10-20-23(17)12-4-6-13(24-3)7-5-12/h4-10H,1-3H3
• InChIKey: TUBJLRHILMSKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-1-(4-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-1-(4-methoxyphenyl)-1,2,4-triazole
• 别名: 5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]-1-(4-methoxyphenyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1845977
• LogD (pH = 7.4): 2.1846862
• Log P: 2.1846871
• 摩尔折射率: 115.2954 cm^3
• 极化性: 36.60536 Å^3
• 极化表面积: 83.79 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: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.41
• 极化表面积: 83.79 Å^2
• 可自由旋转的化学键: 4