N-ethyl-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine-3-carboxamide

• ChemBase编号: 431417
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(C(=O)NCC)CC1)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H23N5O/c1-5-17-16(22)13-6-7-20(9-13)14-8-10(2)18-15-11(3)12(4)19-21(14)15/h8,13H,5-7,9H2,1-4H3,(H,17,22)
• InChIKey: VHDISBTUMNVLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.469415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1841383
• LogD (pH = 7.4): 1.184456
• Log P: 1.18446
• 摩尔折射率: 96.7741 cm^3
• 极化性: 32.188778 Å^3
• 极化表面积: 62.53 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: 1
• Log P: 1.04
• LOG S: -2.29
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3