3-benzoyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 327259
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c12c(C(=O)N3CC(C(=O)c4ccccc4)CCC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-14-12-15(2)26-21(23-14)19(16(3)24-26)22(28)25-11-7-10-18(13-25)20(27)17-8-5-4-6-9-17/h4-6,8-9,12,18H,7,10-11,13H2,1-3H3
• InChIKey: ZZZLZIZDHGNGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 3-benzoyl-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• 别名: phenyl{1-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.390076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3964717
• LogD (pH = 7.4): 2.3965232
• Log P: 2.396524
• 摩尔折射率: 119.0231 cm^3
• 极化性: 40.48768 Å^3
• 极化表面积: 67.57 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: 4
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.86
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 3