3-methoxy-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine

• ChemBase编号: 524120
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1CC(CC1)OC
• Canonical SMILES: COC1CCN(C1)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-13-10-17-19-16(14-6-4-3-5-7-14)11-18(22(17)20-13)21-9-8-15(12-21)23-2/h3-7,10-11,15H,8-9,12H2,1-2H3
• InChIKey: GSQIOVAKBOTAKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• IUPAC传统名: 3-methoxy-1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine
• 别名: 7-(3-methoxypyrrolidin-1-yl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.915661
• LogD (pH = 7.4): 2.9159758
• Log P: 2.9159796
• 摩尔折射率: 100.4213 cm^3
• 极化性: 35.418163 Å^3
• 极化表面积: 42.66 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: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.31
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 3