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

• ChemBase编号: 563350
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(noc1C1(C)CCCCC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1(C)CCCCC1
• InChI: InChI=1S/C14H18N4O/c1-10-6-7-11(17-16-10)12-15-13(19-18-12)14(2)8-4-3-5-9-14/h6-7H,3-5,8-9H2,1-2H3
• InChIKey: XTJLMDOPEWMYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridazine
• IUPAC传统名: 3-methyl-6-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridazine
• 别名: 3-methyl-6-[5-(1-methylcyclohexyl)-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): 3.1412446
• LogD (pH = 7.4): 3.141262
• Log P: 3.1412623
• 摩尔折射率: 84.155 cm^3
• 极化性: 27.798742 Å^3
• 极化表面积: 64.7 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: 3.29
• LOG S: -3.89
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2