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

• ChemBase编号: 338292
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n12c(cc(nc1ccn2)C)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: Cc1cc(N2CCC(CC2)c2onc(n2)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C20H20N6O/c1-14-13-18(26-17(22-14)7-10-21-26)25-11-8-16(9-12-25)20-23-19(24-27-20)15-5-3-2-4-6-15/h2-7,10,13,16H,8-9,11-12H2,1H3
• InChIKey: XCXAKWPXZVOYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 5-methyl-7-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]pyrazolo[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): 3.7246206
• LogD (pH = 7.4): 3.7246692
• Log P: 3.7246697
• 摩尔折射率: 124.3111 cm^3
• 极化性: 38.66573 Å^3
• 极化表面积: 72.35 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: 5
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.71
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3