3-[5-(1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 851388
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n12c(N3CC(c4nc(no4)c4cnccc4)CCC3)cc(nc1ccn2)C
• Canonical SMILES: Cc1cc(N2CCCC(C2)c2onc(n2)c2cccnc2)n2c(n1)ccn2
• InChI: InChI=1S/C19H19N7O/c1-13-10-17(26-16(22-13)6-8-21-26)25-9-3-5-15(12-25)19-23-18(24-27-19)14-4-2-7-20-11-14/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3
• InChIKey: IXEHMTLTSMDCGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6309907
• LogD (pH = 7.4): 2.636768
• Log P: 2.6368423
• 摩尔折射率: 122.0002 cm^3
• 极化性: 37.78539 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.83
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 3