2-methyl-5-{4-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 327670
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C2ON=C(C2)C(C)C)CC1)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H23N5O3/c1-11(2)13-9-14(24-18-13)16(23)21-6-4-20(5-7-21)12-8-15(22)19(3)17-10-12/h8,10-11,14H,4-7,9H2,1-3H3
• InChIKey: OEXPMKZMDKMJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-{4-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-1-piperazinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.361958
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2558522
• LogD (pH = 7.4): 0.26509076
• Log P: 0.26520985
• 摩尔折射率: 89.8998 cm^3
• 极化性: 33.54473 Å^3
• 极化表面积: 77.81 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: 0
• Log P: 0.41
• LOG S: -1.98
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 3