2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]acetamide

• ChemBase编号: 689450
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1cncn1)NC(=O)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C16H23N7O2/c1-13(9-22-12-17-11-19-22)20-15(24)10-23-16(25)7-14(8-18-23)21-5-3-2-4-6-21/h7-8,11-13H,2-6,9-10H2,1H3,(H,20,24)
• InChIKey: ACJARNYLRFJJMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.797237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69319254
• LogD (pH = 7.4): -0.6929574
• Log P: -0.69295436
• 摩尔折射率: 106.0826 cm^3
• 极化性: 34.69271 Å^3
• 极化表面积: 95.72 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.38
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6