4-(dimethyl-1,2-oxazol-4-yl)-3-(3-methylthiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 851369
• 分子式: C12H12N4O2S
• 平均质量: 276.31428
• 单一同位素质量: 276.06809664
• SMILES: n1(c(n[nH]c1=O)c1c(ccs1)C)c1c(onc1C)C
• Canonical SMILES: Cc1ccsc1c1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C12H12N4O2S/c1-6-4-5-19-10(6)11-13-14-12(17)16(11)9-7(2)15-18-8(9)3/h4-5H,1-3H3,(H,14,17)
• InChIKey: VALKBELGVDMSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-3-(3-methylthiophen-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(dimethyl-1,2-oxazol-4-yl)-5-(3-methylthiophen-2-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(3,5-dimethylisoxazol-4-yl)-5-(3-methyl-2-thienyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.48

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.205126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2976406
• LogD (pH = 7.4): 2.2914915
• Log P: 2.2977302
• 摩尔折射率: 71.6247 cm^3
• 极化性: 25.974014 Å^3
• 极化表面积: 70.73 Å^2