1-[2-(1H-imidazol-5-yl)ethyl]-3-(phenoxymethyl)-5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole

• ChemBase编号: 683599
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c2noc(c2)C(C)C)nc(nn1CCc1[nH]cnc1)COc1ccccc1
• Canonical SMILES: CC(c1onc(c1)c1nc(nn1CCc1cnc[nH]1)COc1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-14(2)18-10-17(25-28-18)20-23-19(12-27-16-6-4-3-5-7-16)24-26(20)9-8-15-11-21-13-22-15/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: FNJZVGRTGDMWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-5-yl)ethyl]-3-(phenoxymethyl)-5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-[2-(3H-imidazol-4-yl)ethyl]-5-(5-isopropyl-1,2-oxazol-3-yl)-3-(phenoxymethyl)-1,2,4-triazole
• 别名: 1-[2-(1H-imidazol-5-yl)ethyl]-5-(5-isopropylisoxazol-3-yl)-3-(phenoxymethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.432064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3913372
• LogD (pH = 7.4): 2.9169073
• Log P: 3.0943277
• 摩尔折射率: 127.3492 cm^3
• 极化性: 40.024445 Å^3
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.05
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 8