1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one

• ChemBase编号: 600035
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: n1c(onc1C(C)C)C1N(C(=O)COc2nn3c(nnc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C16H19N7O3/c1-10(2)15-18-16(26-21-15)11-4-3-7-22(11)14(24)8-25-13-6-5-12-19-17-9-23(12)20-13/h5-6,9-11H,3-4,7-8H2,1-2H3
• InChIKey: HNIVJKZEBJROSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethan-1-one
• IUPAC传统名: 1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}ethanone
• 别名: 6-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethoxy}[1,2,4]triazolo[4,3-b]pyridazine

理论计算性质

JChem

• Acid pKa: 16.415728
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2269564
• LogD (pH = 7.4): 1.2270043
• Log P: 1.2270049
• 摩尔折射率: 104.1345 cm^3
• 极化性: 34.026905 Å^3
• 极化表面积: 111.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.54
• 极化表面积: 111.54 Å^2
• 可自由旋转的化学键: 5