N-[(5-methyl-2-phenyl-2H-1,2,3-triazol-4-yl)methyl]-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 839786
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1(nc(c(n1)C)CNC(=O)Cn1c(=O)cc(cn1)N1CCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NCc1nn(nc1C)c1ccccc1
• InChI: InChI=1S/C20H23N7O2/c1-15-18(24-27(23-15)16-7-3-2-4-8-16)13-21-19(28)14-26-20(29)11-17(12-22-26)25-9-5-6-10-25/h2-4,7-8,11-12H,5-6,9-10,13-14H2,1H3,(H,21,28)
• InChIKey: WWZVYVRGMLMTIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.320291
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3302992
• LogD (pH = 7.4): 0.3302995
• Log P: 0.3303
• 摩尔折射率: 121.1878 cm^3
• 极化性: 41.130085 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: 0.65
• LOG S: -2.62
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6