6-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 750993
• 分子式: C17H17ClN4O3
• 平均质量: 360.79488
• 单一同位素质量: 360.0989181
• SMILES: N1(C(=O)c2nn(c(=O)cc2)C)CC(=O)N(CC1C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C17H17ClN4O3/c1-11-9-22(13-5-3-4-12(18)8-13)16(24)10-21(11)17(25)14-6-7-15(23)20(2)19-14/h3-8,11H,9-10H2,1-2H3
• InChIKey: XIZDDSCVBSECRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazine-1-carbonyl]-2-methylpyridazin-3-one
• 别名: 6-{[4-(3-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]carbonyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.275141
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1522281
• LogD (pH = 7.4): 1.1522281
• Log P: 1.1522281
• 摩尔折射率: 93.477 cm^3
• 极化性: 35.180298 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.23
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2