N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]acetamide

• ChemBase编号: 784010
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(cnn1cc(cn2)CN1CCC(NC(=O)C)CC1)c1ccccc1
• Canonical SMILES: CC(=O)NC1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-15(26)23-18-7-9-24(10-8-18)13-16-11-21-20-19(12-22-25(20)14-16)17-5-3-2-4-6-17/h2-6,11-12,14,18H,7-10,13H2,1H3,(H,23,26)
• InChIKey: PQNPMHPPHFLYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]acetamide
• 别名: N-{1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.38455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9227244
• LogD (pH = 7.4): 0.78641653
• Log P: 1.2716192
• 摩尔折射率: 112.2781 cm^3
• 极化性: 40.08747 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.11
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4