2-methyl-5-{4-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 777476
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)/C=C/c2cn(nc2)C)CC1)C
• Canonical SMILES: Cn1ncc(c1)/C=C/C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H20N6O2/c1-19-12-13(10-17-19)3-4-15(23)22-7-5-21(6-8-22)14-9-16(24)20(2)18-11-14/h3-4,9-12H,5-8H2,1-2H3/b4-3+
• InChIKey: VSVREHVBABBLAF-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5364385
• LogD (pH = 7.4): -0.53636855
• Log P: -0.53636765
• 摩尔折射率: 104.1927 cm^3
• 极化性: 33.453514 Å^3
• 极化表面积: 74.04 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: 4
• 质子供体: 0
• Log P: -1.18
• LOG S: -1.9
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 3