3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 476248
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(c2nc(no2)CC(C)C)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1cnn2c1ncc(c2)C)C
• InChI: InChI=1S/C19H24N6O2/c1-12(2)7-16-22-18(27-23-16)14-5-4-6-24(11-14)19(26)15-9-21-25-10-13(3)8-20-17(15)25/h8-10,12,14H,4-7,11H2,1-3H3
• InChIKey: LVTFOYWTYYEFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-6-methylpyrazolo[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): 2.7749515
• LogD (pH = 7.4): 2.7749548
• Log P: 2.7749548
• 摩尔折射率: 112.7865 cm^3
• 极化性: 37.51563 Å^3
• 极化表面积: 89.42 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: 6
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.37
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4