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

• ChemBase编号: 511418
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12n(ncc1CN1CCC(c3ncon3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)c1ncon1
• InChI: InChI=1S/C16H20N6O/c1-11-7-12(2)22-16(19-11)14(8-18-22)9-21-5-3-13(4-6-21)15-17-10-23-20-15/h7-8,10,13H,3-6,9H2,1-2H3
• InChIKey: SHLKLNYFCXDLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 5,7-dimethyl-3-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}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): -0.47586522
• LogD (pH = 7.4): 1.1797286
• Log P: 1.5545893
• 摩尔折射率: 99.0942 cm^3
• 极化性: 32.40536 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: 6
• 质子供体: 0
• Log P: 0.56
• LOG S: -0.95
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3