2-methyl-5-{4-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 764518
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)c2cc(n3cccc3)c(cc2)C)CC1)C
• Canonical SMILES: O=C(c1ccc(c(c1)n1cccc1)C)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C21H23N5O2/c1-16-5-6-17(13-19(16)25-7-3-4-8-25)21(28)26-11-9-24(10-12-26)18-14-20(27)23(2)22-15-18/h3-8,13-15H,9-12H2,1-2H3
• InChIKey: PHOMTJAVBROWTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[4-methyl-3-(pyrrol-1-yl)benzoyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0054536
• LogD (pH = 7.4): 2.0054548
• Log P: 2.0054548
• 摩尔折射率: 120.3372 cm^3
• 极化性: 40.851597 Å^3
• 极化表面积: 61.15 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: 3
• 质子供体: 0
• Log P: 1.25
• LOG S: -3.02
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 3