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

• ChemBase编号: 590173
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: n1c(noc1C(n1cccc1)CC)c1nnc(cc1)C
• Canonical SMILES: CCC(n1cccc1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C14H15N5O/c1-3-12(19-8-4-5-9-19)14-15-13(18-20-14)11-7-6-10(2)16-17-11/h4-9,12H,3H2,1-2H3
• InChIKey: GKOCJGYWWZXYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[1-(1H-pyrrol-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[1-(pyrrol-1-yl)propyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[1-(1H-pyrrol-1-yl)propyl]-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): 2.5368326
• LogD (pH = 7.4): 2.53685
• Log P: 2.53685
• 摩尔折射率: 86.6241 cm^3
• 极化性: 28.463593 Å^3
• 极化表面积: 69.63 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: 2.48
• LOG S: -3.28
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4