[3-(2-methylpropyl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-yl]methanol

• ChemBase编号: 355549
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c12c(cnn1cc(cn2)CN1CC(CC(C)C)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1)CC(C)C
• InChI: InChI=1S/C23H30N4O/c1-18(2)11-23(17-28)9-6-10-26(16-23)14-19-12-24-22-21(13-25-27(22)15-19)20-7-4-3-5-8-20/h3-5,7-8,12-13,15,18,28H,6,9-11,14,16-17H2,1-2H3
• InChIKey: PFOOSCOTRUWMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methylpropyl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methylpropyl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-yl]methanol
• 别名: {3-isobutyl-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9720755
• LogD (pH = 7.4): 2.7407172
• Log P: 3.7303197
• 摩尔折射率: 123.9895 cm^3
• 极化性: 45.053913 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.15
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 6