2-methyl-5-{4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 771071
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CCc2cnccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CCc1cccnc1
• InChI: InChI=1S/C17H21N5O2/c1-20-17(24)11-15(13-19-20)21-7-9-22(10-8-21)16(23)5-4-14-3-2-6-18-12-14/h2-3,6,11-13H,4-5,7-10H2,1H3
• InChIKey: KAFPXWRNBLWPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[3-(pyridin-3-yl)propanoyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[3-(3-pyridinyl)propanoyl]-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): -0.3543366
• LogD (pH = 7.4): -0.2637458
• Log P: -0.2624236
• 摩尔折射率: 92.0391 cm^3
• 极化性: 34.130894 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: 4
• 质子供体: 0
• Log P: -1.61
• LOG S: -0.23
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4