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

• ChemBase编号: 564815
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1c(C(n2nccc2)CC)onc1c1nnc(cc1)C
• Canonical SMILES: CCC(n1cccn1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C13H14N6O/c1-3-11(19-8-4-7-14-19)13-15-12(18-20-13)10-6-5-9(2)16-17-10/h4-8,11H,3H2,1-2H3
• InChIKey: SFXOUEYWFPPPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[1-(1H-pyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[1-(pyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[1-(1H-pyrazol-1-yl)propyl]-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): 1.6199654
• LogD (pH = 7.4): 1.6200871
• Log P: 1.6200887
• 摩尔折射率: 95.872 cm^3
• 极化性: 27.584824 Å^3
• 极化表面积: 82.52 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: 0
• Log P: 1.66
• LOG S: -2.59
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4