3-phenyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazine

• ChemBase编号: 599470
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c23-17(14-11-16-19-7-4-9-22(16)20-14)21-10-8-18-15(12-21)13-5-2-1-3-6-13/h1-7,9,11,15,18H,8,10,12H2
• InChIKey: INWPHTWACQVJSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazine
• IUPAC传统名: 3-phenyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazine
• 别名: 2-[(3-phenylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12106988
• LogD (pH = 7.4): 1.3687912
• Log P: 1.5851272
• 摩尔折射率: 97.3116 cm^3
• 极化性: 32.984768 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.38
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2