4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase编号: 356578
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-15-23-20(28-25-15)13-16-8-11-26(12-9-16)21-14-18(17-5-3-2-4-6-17)24-19-7-10-22-27(19)21/h2-7,10,14,16H,8-9,11-13H2,1H3
• InChIKey: YJUIZHXZOAUMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC传统名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• 别名: 7-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-5-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9161391
• LogD (pH = 7.4): 3.9161777
• Log P: 3.9161782
• 摩尔折射率: 118.2722 cm^3
• 极化性: 41.17604 Å^3
• 极化表面积: 72.35 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: 0
• Log P: 2.59
• LOG S: -4.14
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4