1-[(3-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-2-one

• ChemBase编号: 751076
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(cnn1cccn2)CN1CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)Cc1cnn2c1nccc2
• InChI: InChI=1S/C19H21N5O2/c1-26-17-5-2-4-15(10-17)12-23-9-8-22(14-18(23)25)13-16-11-21-24-7-3-6-20-19(16)24/h2-7,10-11H,8-9,12-14H2,1H3
• InChIKey: REGGCZHNVIIBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8314474
• LogD (pH = 7.4): 1.1031958
• Log P: 1.1080391
• 摩尔折射率: 109.1233 cm^3
• 极化性: 37.551712 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.9
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5