5-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-3-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 553655
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc(no1)C(C)C)C2)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C14H19N5O2/c1-8(2)11-5-12(21-17-11)14(20)18-6-9(3)19-10(4)15-16-13(19)7-18/h5,8-9H,6-7H2,1-4H3
• InChIKey: DHNSUOGQQZKKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-3-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-3-isopropyl-1,2-oxazole
• 别名: 7-[(3-isopropylisoxazol-5-yl)carbonyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24071619
• LogD (pH = 7.4): 0.24117991
• Log P: 0.24118583
• 摩尔折射率: 78.94 cm^3
• 极化性: 28.608305 Å^3
• 极化表面积: 77.05 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: 0
• Log P: -1.22
• LOG S: -1.58
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 2