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

• ChemBase编号: 592175
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1c(c2c(n[nH]c2)CCC)onc1c1nnc(cc1)C
• Canonical SMILES: CCCc1n[nH]cc1c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C13H14N6O/c1-3-4-10-9(7-14-17-10)13-15-12(19-20-13)11-6-5-8(2)16-18-11/h5-7H,3-4H2,1-2H3,(H,14,17)
• InChIKey: SXGRKUSXTRIERD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.554493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9952954
• LogD (pH = 7.4): 1.9666909
• Log P: 1.99585
• 摩尔折射率: 96.6195 cm^3
• 极化性: 28.270617 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: 2.6
• LOG S: -3.39
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4