1-(2-phenoxyethyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine

• ChemBase编号: 609051
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c25-19(17-15-21-24-8-4-7-20-18(17)24)23-11-9-22(10-12-23)13-14-26-16-5-2-1-3-6-16/h1-8,15H,9-14H2
• InChIKey: KJHNUHUCNOXRIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine
• 别名: 3-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}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): 0.35477468
• LogD (pH = 7.4): 1.3845257
• Log P: 1.4421343
• 摩尔折射率: 109.2477 cm^3
• 极化性: 37.354797 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: -0.5
• LOG S: -2.65
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5