3-methyl-6-{5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 772537
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: n1c(c2noc(c2)C(C)C)onc1c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1noc(c1)C(C)C
• InChI: InChI=1S/C13H13N5O2/c1-7(2)11-6-10(17-19-11)13-14-12(18-20-13)9-5-4-8(3)15-16-9/h4-7H,1-3H3
• InChIKey: GQZFCSPIFWOFHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[5-(propan-2-yl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-[5-(5-isopropyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(5-isopropyl-3-isoxazolyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2997108
• LogD (pH = 7.4): 2.2997277
• Log P: 2.299728
• 摩尔折射率: 94.328 cm^3
• 极化性: 27.480734 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.68
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3