2-[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-1-yl]ethan-1-ol

• ChemBase编号: 413024
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(cnn1cc(cn2)CN1CCN(CC1)CCO)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H23N5O/c25-11-10-22-6-8-23(9-7-22)14-16-12-20-19-18(13-21-24(19)15-16)17-4-2-1-3-5-17/h1-5,12-13,15,25H,6-11,14H2
• InChIKey: JOMAVBHTZNAPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-1-yl]ethanol
• 别名: 2-{4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperazin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9093276
• LogD (pH = 7.4): 0.8285657
• Log P: 1.3986123
• 摩尔折射率: 109.7949 cm^3
• 极化性: 39.19225 Å^3
• 极化表面积: 56.9 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: 1
• Log P: -0.26
• LOG S: -0.43
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5