3-({4-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}methyl)-5-methyl-1,2,4-oxadiazole

• ChemBase编号: 686041
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(c2nnn(c2)Cc2nc(on2)C)cn(nc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1onc(n1)Cn1nnc(c1)c1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H17N7O/c1-11-4-5-15(6-12(11)2)24-8-14(7-18-24)16-9-23(22-20-16)10-17-19-13(3)25-21-17/h4-9H,10H2,1-3H3
• InChIKey: XZUYHEWJFLXCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0752027
• LogD (pH = 7.4): 3.075215
• Log P: 3.075215
• 摩尔折射率: 105.7068 cm^3
• 极化性: 36.04928 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: 2.08
• LOG S: -3.42
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 4