N-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 682405
• 分子式: C14H20N8O2
• 平均质量: 332.361
• 单一同位素质量: 332.17092192
• SMILES: c1(nn(nn1)CC)NC(=O)Cn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: CCn1nnc(n1)NC(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C14H20N8O2/c1-2-22-18-14(17-19-22)16-12(23)10-21-13(24)8-11(9-15-21)20-6-4-3-5-7-20/h8-9H,2-7,10H2,1H3,(H,16,18,23)
• InChIKey: WHARTHIJOVGUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)-2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(2-ethyl-1,2,3,4-tetrazol-5-yl)-2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(2-ethyl-2H-tetrazol-5-yl)-2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.956403
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.28368875
• LogD (pH = 7.4): 0.28357264
• Log P: 0.2836903
• 摩尔折射率: 102.9174 cm^3
• 极化性: 31.960327 Å^3
• 极化表面积: 108.61 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: 6
• 质子供体: 1
• Log P: -0.93
• LOG S: -2.14
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 5