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

• ChemBase编号: 449157
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H25N5O2/c1-14-5-4-6-20-17(14)12-22-7-9-23(10-8-22)19(26)13-24-18(25)11-15(2)16(3)21-24/h4-6,11H,7-10,12-13H2,1-3H3
• InChIKey: ZTCOZWKHPBWPIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.590865
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16323806
• LogD (pH = 7.4): 0.37563136
• Log P: 0.3895353
• 摩尔折射率: 100.4162 cm^3
• 极化性: 38.112263 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.37
• LOG S: -1.49
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4