2-methyl-5-[4-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 758139
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(C(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H20N4O3/c1-21-18(25)10-13(12-20-21)22-6-8-23(9-7-22)19(26)16-11-17(24)15-5-3-2-4-14(15)16/h2-5,10,12,16H,6-9,11H2,1H3
• InChIKey: XWHCXOUPWVTDHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(3-oxo-2,3-dihydro-1H-indene-1-carbonyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(3-oxo-1,2-dihydroindene-1-carbonyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-{4-[(3-oxo-2,3-dihydro-1H-inden-1-yl)carbonyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.338907
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.041014288
• LogD (pH = 7.4): -0.0410135
• Log P: -0.04101344
• 摩尔折射率: 98.195 cm^3
• 极化性: 36.201897 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: 0.94
• LOG S: -2.57
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2