2-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 489702
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-15-11-18-21-17(12-19(25)24(18)22-15)13-23-10-6-9-20(2,14-23)16-7-4-3-5-8-16/h3-5,7-8,11-12,21H,6,9-10,13-14H2,1-2H3
• InChIKey: SDLDPOSSORTMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)methyl]pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.656829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08568581
• LogD (pH = 7.4): 1.8556244
• Log P: 2.8279898
• 摩尔折射率: 101.6147 cm^3
• 极化性: 37.847553 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.19
• LOG S: -3.67
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 3