1-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-4-yl)-2-phenylethan-1-ol

• ChemBase编号: 314685
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCC(C(Cc2ccccc2)O)CC1)C
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cc(C)n2c(n1)cc(n2)C)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-15-12-21-23-19(13-16(2)26(21)24-15)22(28)25-10-8-18(9-11-25)20(27)14-17-6-4-3-5-7-17/h3-7,12-13,18,20,27H,8-11,14H2,1-2H3
• InChIKey: MMVOFUOPAAOVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-4-yl)-2-phenylethan-1-ol
• IUPAC传统名: 1-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-4-yl)-2-phenylethanol
• 别名: 1-{1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5191197
• LogD (pH = 7.4): 2.5193062
• Log P: 2.5193086
• 摩尔折射率: 119.5947 cm^3
• 极化性: 41.052338 Å^3
• 极化表面积: 70.73 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: 1.58
• LOG S: -3.31
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4