3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 659433
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1(c2c(onc2C)C)c(=O)[nH]nc1CCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cc1noc(c1n1c(CCc2nc3c([nH]2)cccc3)n[nH]c1=O)C
• InChI: InChI=1S/C16H16N6O2/c1-9-15(10(2)24-21-9)22-14(19-20-16(22)23)8-7-13-17-11-5-3-4-6-12(11)18-13/h3-6H,7-8H2,1-2H3,(H,17,18)(H,20,23)
• InChIKey: XIDUPNBQUWHJFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(dimethyl-1,2-oxazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(dimethyl-1,2-oxazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 5-[2-(1H-benzimidazol-2-yl)ethyl]-4-(3,5-dimethylisoxazol-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.348145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.79670334
• LogD (pH = 7.4): 1.4221236
• Log P: 1.4480302
• 摩尔折射率: 86.6819 cm^3
• 极化性: 33.382557 Å^3
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.81
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 4