N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 558645
• 分子式: C22H27N7O2
• 平均质量: 421.49548
• 单一同位素质量: 421.22262314
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C22H27N7O2/c30-21-10-9-19(18-7-3-1-4-8-18)25-29(21)14-11-23-22(31)20-17-28(26-24-20)16-15-27-12-5-2-6-13-27/h1,3-4,7-10,17H,2,5-6,11-16H2,(H,23,31)
• InChIKey: FSXLLDOBNCXYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.712722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1825447
• LogD (pH = 7.4): 0.5516007
• Log P: 1.7614411
• 摩尔折射率: 130.7137 cm^3
• 极化性: 44.328903 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.83
• LOG S: -4.96
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 8