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

• ChemBase编号: 443924
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C18H18N6O/c1-3-17-21-16(22-25-17)12-23-10-8-19-18(23)15-6-5-14(11-13(15)2)24-9-4-7-20-24/h4-11H,3,12H2,1-2H3
• InChIKey: VVCYMILBMRHVEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8114648
• LogD (pH = 7.4): 3.4466453
• Log P: 3.4719462
• 摩尔折射率: 106.221 cm^3
• 极化性: 36.30793 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.42
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 5