3-methyl-5-(1-{2-[4-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)-1,2,4-oxadiazole

• ChemBase编号: 676383
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n1(c(ncc1)c1ccc(n2nccc2)cc1)C(c1nc(no1)C)CC
• Canonical SMILES: CCC(n1ccnc1c1ccc(cc1)n1cccn1)c1onc(n1)C
• InChI: InChI=1S/C18H18N6O/c1-3-16(18-21-13(2)22-25-18)23-12-10-19-17(23)14-5-7-15(8-6-14)24-11-4-9-20-24/h4-12,16H,3H2,1-2H3
• InChIKey: NJNRZNDAKDGGDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7021923
• LogD (pH = 7.4): 3.317588
• Log P: 3.3408742
• 摩尔折射率: 105.5708 cm^3
• 极化性: 36.385338 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.32
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5