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

• ChemBase编号: 595139
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-20-19(25)15-9-11-23(13-15)18-12-16(14-6-4-3-5-7-14)22-17-8-10-21-24(17)18/h3-8,10,12,15H,2,9,11,13H2,1H3,(H,20,25)
• InChIKey: BYCHHSRZSIZGSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.48124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4413357
• LogD (pH = 7.4): 2.4413736
• Log P: 2.441374
• 摩尔折射率: 107.3141 cm^3
• 极化性: 37.847355 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: 1.48
• LOG S: -2.91
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4