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

• ChemBase编号: 733403
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(c2nc(no2)c2nnccc2)sc(nc1C)C(C)C
• Canonical SMILES: Cc1nc(sc1c1onc(n1)c1cccnn1)C(C)C
• InChI: InChI=1S/C13H13N5OS/c1-7(2)13-15-8(3)10(20-13)12-16-11(18-19-12)9-5-4-6-14-17-9/h4-7H,1-3H3
• InChIKey: PJJRSYQWEJVBRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.298682
• LogD (pH = 7.4): 2.2987127
• Log P: 2.2987132
• 摩尔折射率: 97.7473 cm^3
• 极化性: 29.259895 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