2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 374858
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: c1(n[nH]c2c1CCC2)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: c1cnc(nc1)N1CCN(CC1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H20N6/c1-3-12-13(4-1)18-19-14(12)11-20-7-9-21(10-8-20)15-16-5-2-6-17-15/h2,5-6H,1,3-4,7-11H2,(H,18,19)
• InChIKey: AYNVZVDJXWRBFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}piperazin-1-yl)pyrimidine
• 别名: 3-{[4-(2-pyrimidinyl)-1-piperazinyl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 15.417598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7204234
• LogD (pH = 7.4): 1.533916
• Log P: 1.5655931
• 摩尔折射率: 83.8375 cm^3
• 极化性: 30.7245 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.99
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3