2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

• ChemBase编号: 579193
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C19H23N7O2/c1-24(2)16-10-19(28)26(21-11-16)12-18(27)23-17(15-6-4-3-5-7-15)8-9-25-14-20-13-22-25/h3-7,10-11,13-14,17H,8-9,12H2,1-2H3,(H,23,27)
• InChIKey: WVXVEFJJUDPDKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.652839
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.11594059
• LogD (pH = 7.4): -0.11569891
• Log P: -0.11569561
• 摩尔折射率: 118.67 cm^3
• 极化性: 39.444633 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.99
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 8