N,N-diethyl-1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carboxamide

• ChemBase编号: 442080
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(C(=O)N(CC)CC)CCC1)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)C(=O)N(CC)CC)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H31N5O/c1-6-17-12-18(25-19(21-17)14(4)15(5)22-25)24-11-9-10-16(13-24)20(26)23(7-2)8-3/h12,16H,6-11,13H2,1-5H3
• InChIKey: ABSHQLQFISHGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9097328
• LogD (pH = 7.4): 2.9100447
• Log P: 2.9100485
• 摩尔折射率: 115.6473 cm^3
• 极化性: 39.544193 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.28
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5