4-benzoyl-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidine

• ChemBase编号: 360048
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: c12c(cnn1cc(cn2)CN1CCC(C(=O)c2ccccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C25H24N4O/c30-24(21-9-5-2-6-10-21)22-11-13-28(14-12-22)17-19-15-26-25-23(16-27-29(25)18-19)20-7-3-1-4-8-20/h1-10,15-16,18,22H,11-14,17H2
• InChIKey: BCDSYAPRLFYDHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.508099
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.203022
• LogD (pH = 7.4): 3.7827184
• Log P: 4.0689445
• 摩尔折射率: 129.6515 cm^3
• 极化性: 46.72842 Å^3
• 极化表面积: 50.5 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.4
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5