methyl 2-[3-oxo-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-yl]acetate

• ChemBase编号: 527406
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c12c(cnn1cc(cn2)CN1C(C(=O)NCC1)CC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-28-18(26)9-17-20(27)21-7-8-24(17)12-14-10-22-19-16(11-23-25(19)13-14)15-5-3-2-4-6-15/h2-6,10-11,13,17H,7-9,12H2,1H3,(H,21,27)
• InChIKey: AOSGJACNWMWMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-oxo-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[3-oxo-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperazin-2-yl]acetate
• 别名: methyl {3-oxo-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.747208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8345134
• LogD (pH = 7.4): 1.0343826
• Log P: 1.037633
• 摩尔折射率: 113.5854 cm^3
• 极化性: 40.83702 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.64
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6