5-hydroxy-6-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 819195
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(nn(c(=O)cc1O)c1ccccc1)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Oc1cc(=O)n(nc1C(=O)N1CCCC(C1)c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-15-11-16(26)24(14-6-2-1-3-7-14)22-17(15)19(27)23-10-4-5-13(12-23)18-20-8-9-21-18/h1-3,6-9,11,13,25H,4-5,10,12H2,(H,20,21)
• InChIKey: WEYMUSAZZTZRDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-hydroxy-6-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-phenylpyridazin-3-one
• 别名: 5-hydroxy-6-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-phenyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 5.3601217
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3781029
• LogD (pH = 7.4): -0.47969452
• Log P: 0.33952746
• 摩尔折射率: 99.5273 cm^3
• 极化性: 37.2341 Å^3
• 极化表面积: 101.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.85
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3