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

• ChemBase编号: 385470
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(nc(cc1N1CCC(Cc3nc(on3)C3CC3)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C19H24N6O/c1-12-10-18(25-17(20-12)9-13(2)22-25)24-7-5-14(6-8-24)11-16-21-19(26-23-16)15-3-4-15/h9-10,14-15H,3-8,11H2,1-2H3
• InChIKey: MZPGDOPQVLAUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• 别名: 7-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}-2,5-dimethylpyrazolo[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): 2.9883823
• LogD (pH = 7.4): 2.9887588
• Log P: 2.9887636
• 摩尔折射率: 110.0902 cm^3
• 极化性: 36.734943 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: 1.67
• LOG S: -3.2
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 4