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

• ChemBase编号: 551702
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(cnn1cc(cn2)CN1CCC(CC1)(O)CO)c1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c24-14-19(25)6-8-22(9-7-19)12-15-10-20-18-17(11-21-23(18)13-15)16-4-2-1-3-5-16/h1-5,10-11,13,24-25H,6-9,12,14H2
• InChIKey: LZQVNERKGAYPGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807692
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2444738
• LogD (pH = 7.4): 0.41163215
• Log P: 0.7933211
• 摩尔折射率: 107.3587 cm^3
• 极化性: 38.266407 Å^3
• 极化表面积: 73.89 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: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -0.14
• 极化表面积: 73.89 Å^2
• 可自由旋转的化学键: 4