5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1H-1,2,4-triazole

• ChemBase编号: 825777
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(C2N(C(=O)c3ncn[nH]3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1C(=O)c1[nH]ncn1)C
• InChI: InChI=1S/C12H15N5O2/c1-7-10(8(2)19-16-7)9-4-3-5-17(9)12(18)11-13-6-14-15-11/h6,9H,3-5H2,1-2H3,(H,13,14,15)
• InChIKey: YQQHVTNOTJCTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-2H-1,2,4-triazole
• 别名: 5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 6.156368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.067677915
• LogD (pH = 7.4): -0.9609166
• Log P: 0.15196203
• 摩尔折射率: 70.2755 cm^3
• 极化性: 24.952866 Å^3
• 极化表面积: 87.91 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: -0.78
• LOG S: -1.74
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2