1-(2-methoxybenzoyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazine

• ChemBase编号: 430022
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(cnn1cccn2)CN1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C19H21N5O2/c1-26-17-6-3-2-5-16(17)19(25)23-11-9-22(10-12-23)14-15-13-21-24-8-4-7-20-18(15)24/h2-8,13H,9-12,14H2,1H3
• InChIKey: PJXLLOHXUUQAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperazine
• 别名: 3-{[4-(2-methoxybenzoyl)-1-piperazinyl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7959174
• LogD (pH = 7.4): 1.3503232
• Log P: 1.3648865
• 摩尔折射率: 109.7713 cm^3
• 极化性: 37.341232 Å^3
• 极化表面积: 62.97 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: 2.1
• LOG S: -3.56
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4