4-(dimethyl-1,2-oxazol-4-yl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 315274
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n1(c(n[nH]c1=O)Cn1nc(c(c1C)C)C)c1c(onc1C)C
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C14H18N6O2/c1-7-8(2)17-19(10(7)4)6-12-15-16-14(21)20(12)13-9(3)18-22-11(13)5/h6H2,1-5H3,(H,16,21)
• InChIKey: RQQLDEOBORDZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-yl)-5-[(trimethylpyrazol-1-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(3,5-dimethylisoxazol-4-yl)-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.869901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9615299
• LogD (pH = 7.4): 0.95064086
• Log P: 0.96404076
• 摩尔折射率: 92.2078 cm^3
• 极化性: 29.481562 Å^3
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.95
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 3