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

• ChemBase编号: 794672
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n12c(nc(cc1N1CCN(Cc3nc(on3)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C16H21N7O/c1-11-9-16(23-15(17-11)8-12(2)19-23)22-6-4-21(5-7-22)10-14-18-13(3)24-20-14/h8-9H,4-7,10H2,1-3H3
• InChIKey: KCNNMOKFVXPAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 2,5-dimethyl-7-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperazinyl}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): 1.2249618
• LogD (pH = 7.4): 1.3733186
• Log P: 1.375578
• 摩尔折射率: 101.8687 cm^3
• 极化性: 33.555656 Å^3
• 极化表面积: 75.59 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: 1.23
• LOG S: -1.63
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 3