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

• ChemBase编号: 325481
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)C(N2CCCC2)c2cnccc2)CC1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N6O2/c1-23-18(27)13-17(15-22-23)24-9-11-26(12-10-24)20(28)19(25-7-2-3-8-25)16-5-4-6-21-14-16/h4-6,13-15,19H,2-3,7-12H2,1H3
• InChIKey: FMJGKHNAFPDXSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[3-pyridinyl(1-pyrrolidinyl)acetyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.272846
• LogD (pH = 7.4): -0.64661705
• Log P: -0.30760673
• 摩尔折射率: 108.0441 cm^3
• 极化性: 40.444683 Å^3
• 极化表面积: 72.35 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: 0.72
• LOG S: -1.31
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 4