3-methyl-6-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]pyridazine

• ChemBase编号: 473576
• 分子式: C12H16N4O
• 平均质量: 232.28164
• 单一同位素质量: 232.13241115
• SMILES: c1(nc(on1)CC(CC)C)c1nnc(cc1)C
• Canonical SMILES: CCC(Cc1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C12H16N4O/c1-4-8(2)7-11-13-12(16-17-11)10-6-5-9(3)14-15-10/h5-6,8H,4,7H2,1-3H3
• InChIKey: DQDXPVPDXCMYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3727949
• LogD (pH = 7.4): 2.3728123
• Log P: 2.3728125
• 摩尔折射率: 76.8293 cm^3
• 极化性: 24.845837 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.14
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4