4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-phenylpiperazin-2-one

• ChemBase编号: 706599
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H23N5O/c1-14(2)17-12-19(25-18(21-17)11-15(3)22-25)23-9-10-24(20(26)13-23)16-7-5-4-6-8-16/h4-8,11-12,14H,9-10,13H2,1-3H3
• InChIKey: JMEFJMJVVRSFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1-phenylpiperazin-2-one
• 别名: 4-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.349987
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9610336
• LogD (pH = 7.4): 2.9613917
• Log P: 2.9613962
• 摩尔折射率: 111.3487 cm^3
• 极化性: 38.155624 Å^3
• 极化表面积: 53.74 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: 2.68
• LOG S: -4.04
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3