5-(5-methyl-1,3-oxazol-4-yl)-1-(propan-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 669341
• 分子式: C12H15N7O
• 平均质量: 273.2938
• 单一同位素质量: 273.13380814
• SMILES: c1(c2ncoc2C)n(nc(n1)Cn1ncnc1)C(C)C
• Canonical SMILES: Cc1ocnc1c1nc(nn1C(C)C)Cn1cncn1
• InChI: InChI=1S/C12H15N7O/c1-8(2)19-12(11-9(3)20-7-14-11)16-10(17-19)4-18-6-13-5-15-18/h5-8H,4H2,1-3H3
• InChIKey: GILAWNPPRUNJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1,3-oxazol-4-yl)-1-(propan-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-isopropyl-5-(5-methyl-1,3-oxazol-4-yl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-isopropyl-5-(5-methyl-1,3-oxazol-4-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-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): 0.7815459
• LogD (pH = 7.4): 0.78175724
• Log P: 0.7817599
• 摩尔折射率: 106.0924 cm^3
• 极化性: 27.071136 Å^3
• 极化表面积: 87.45 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: 0.14
• LOG S: -2.62
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 4