1-(3,5-dimethylphenyl)-4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one

• ChemBase编号: 566423
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n12c(=O)c(C(=O)N3CC(=O)N(c4cc(cc(c4)C)C)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C20H21N5O3/c1-12-6-13(2)8-15(7-12)24-5-4-23(11-18(24)26)19(27)16-10-21-17-9-14(3)22-25(17)20(16)28/h6-10,21H,4-5,11H2,1-3H3
• InChIKey: VCHCMJGMCUYOSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-2-one
• 别名: 6-{[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.878635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0962566
• LogD (pH = 7.4): 1.0961214
• Log P: 1.0962584
• 摩尔折射率: 104.6995 cm^3
• 极化性: 38.69118 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.31
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2