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

• ChemBase编号: 789309
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: n1c(c2nc(sc2)C(C)C)onc1c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1csc(n1)C(C)C
• InChI: InChI=1S/C13H13N5OS/c1-7(2)13-14-10(6-20-13)12-15-11(18-19-12)9-5-4-8(3)16-17-9/h4-7H,1-3H3
• InChIKey: OCXZAIATILECMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[2-(propan-2-yl)-1,3-thiazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-[5-(2-isopropyl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(2-isopropyl-1,3-thiazol-4-yl)-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): 2.7836635
• LogD (pH = 7.4): 2.783696
• Log P: 2.7836964
• 摩尔折射率: 97.5912 cm^3
• 极化性: 29.26526 Å^3
• 极化表面积: 77.59 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: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.28
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 3