1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(3-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole

• ChemBase编号: 608271
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(c2nnn(c2)Cc2c(onc2C)C)c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1onc(c1Cn1nnc(c1)c1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C17H16N6O/c1-11-15(12(2)24-21-11)9-23-10-16(19-22-23)14-8-18-20-17(14)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,18,20)
• InChIKey: MMYLHJSCAAUVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(3-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(3-phenyl-1H-pyrazol-4-yl)-1,2,3-triazole
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(3-phenyl-1H-pyrazol-4-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• Acid pKa: 12.289544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8104157
• LogD (pH = 7.4): 2.8105085
• Log P: 2.8105154
• 摩尔折射率: 102.33 cm^3
• 极化性: 35.847733 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.97
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4