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

• ChemBase编号: 393854
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1c(c2[nH]nc(c2)CCC)onc1c1nnc(cc1)C
• Canonical SMILES: CCCc1n[nH]c(c1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C13H14N6O/c1-3-4-9-7-11(18-16-9)13-14-12(19-20-13)10-6-5-8(2)15-17-10/h5-7H,3-4H2,1-2H3,(H,16,18)
• InChIKey: PWMSVGSWJZHWMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.500315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8713591
• LogD (pH = 7.4): 1.8681399
• Log P: 1.8714775
• 摩尔折射率: 96.497 cm^3
• 极化性: 28.264149 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.86
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4