5,6-dimethyl-2-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 817814
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C18H23N5O2/c1-13-5-4-6-19-18(13)22-9-7-21(8-10-22)17(25)12-23-16(24)11-14(2)15(3)20-23/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: OMEUYSVLBPTLPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-{2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.590582
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.08998258
• LogD (pH = 7.4): 0.9541002
• Log P: 1.0691681
• 摩尔折射率: 97.1378 cm^3
• 极化性: 35.897587 Å^3
• 极化表面积: 69.11 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: -0.02
• LOG S: -2.98
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3