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

• ChemBase编号: 774507
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: n1(c(n[nH]c1=O)Cc1ccncc1)c1c(onc1C)C
• Canonical SMILES: O=c1[nH]nc(n1c1c(C)noc1C)Cc1ccncc1
• InChI: InChI=1S/C13H13N5O2/c1-8-12(9(2)20-17-8)18-11(15-16-13(18)19)7-10-3-5-14-6-4-10/h3-6H,7H2,1-2H3,(H,16,19)
• InChIKey: INVVNFIMBZDAMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617492
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5199942
• LogD (pH = 7.4): 0.62978435
• Log P: 0.6339204
• 摩尔折射率: 71.5881 cm^3
• 极化性: 26.456892 Å^3
• 极化表面积: 83.62 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: 0.38
• LOG S: -0.21
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 3