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

• ChemBase编号: 789957
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(cc(nc1cc(n2)C)c1ccccc1)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(nc2n1nc(c2)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-3-21-20(26)16-9-10-24(13-16)19-12-17(15-7-5-4-6-8-15)22-18-11-14(2)23-25(18)19/h4-8,11-12,16H,3,9-10,13H2,1-2H3,(H,21,26)
• InChIKey: KSZXRQDNVRCRGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.532651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.572425
• LogD (pH = 7.4): 2.57274
• Log P: 2.5727441
• 摩尔折射率: 111.9056 cm^3
• 极化性: 39.61015 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4