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

• ChemBase编号: 857933
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)C1)C)c1c(onc1C)C
• Canonical SMILES: CN1CC(CC1=O)c1n[nH]c(=O)n1c1c(C)noc1C
• InChI: InChI=1S/C12H15N5O3/c1-6-10(7(2)20-15-6)17-11(13-14-12(17)19)8-4-9(18)16(3)5-8/h8H,4-5H2,1-3H3,(H,14,19)
• InChIKey: ICRIWBWKWQEJNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.196952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73677385
• LogD (pH = 7.4): -0.7430387
• Log P: -0.73668253
• 摩尔折射率: 69.6199 cm^3
• 极化性: 25.713377 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.54
• 极化表面积: 97.02 Å^2
• 可自由旋转的化学键: 2