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

• ChemBase编号: 381482
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CN2CC(CC2)c2ccccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-23-20(27)13-19(14-22-23)25-9-11-26(12-10-25)21(28)16-24-8-7-18(15-24)17-5-3-2-4-6-17/h2-6,13-14,18H,7-12,15-16H2,1H3
• InChIKey: WAZZPDOQKMMOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[2-(3-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[2-(3-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(3-phenyl-1-pyrrolidinyl)acetyl]-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): -2.0838811
• LogD (pH = 7.4): -0.3120724
• Log P: 0.4724131
• 摩尔折射率: 110.4097 cm^3
• 极化性: 41.25745 Å^3
• 极化表面积: 59.46 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: 0.81
• LOG S: -2.67
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4