N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 663536
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n1c(onc1CNC(=O)Cn1c(=O)cc(cn1)N1CCCC1)C1CC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H20N6O3/c23-14(17-9-13-19-16(25-20-13)11-3-4-11)10-22-15(24)7-12(8-18-22)21-5-1-2-6-21/h7-8,11H,1-6,9-10H2,(H,17,23)
• InChIKey: KXDUILVURQTVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.351539
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06762953
• LogD (pH = 7.4): 0.0676252
• Log P: 0.06762964
• 摩尔折射率: 91.4756 cm^3
• 极化性: 33.13065 Å^3
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.6
• LOG S: -1.65
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6