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

• ChemBase编号: 567570
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(Cc2nc(on2)C2CC2)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)Cc2noc(n2)C2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H24N6O/c1-2-15-12-18(25-17(21-15)5-8-20-25)24-9-6-13(7-10-24)11-16-22-19(26-23-16)14-3-4-14/h5,8,12-14H,2-4,6-7,9-11H2,1H3
• InChIKey: QCXCCIOKDUYLIV-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-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• 别名: 7-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}-5-ethylpyrazolo[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): 3.4369583
• LogD (pH = 7.4): 3.437005
• Log P: 3.4370058
• 摩尔折射率: 110.1256 cm^3
• 极化性: 36.812386 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.26
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 5