1-cyclopentyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 595419
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12n(ncc1CNC(=O)C1CN(C(=O)C1)C1CCCC1)cccn2
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H21N5O2/c23-15-8-12(11-21(15)14-4-1-2-5-14)17(24)19-9-13-10-20-22-7-3-6-18-16(13)22/h3,6-7,10,12,14H,1-2,4-5,8-9,11H2,(H,19,24)
• InChIKey: WSVLMIACZFBMBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.030204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19833519
• LogD (pH = 7.4): 0.19835374
• Log P: 0.19835398
• 摩尔折射率: 98.7008 cm^3
• 极化性: 33.637318 Å^3
• 极化表面积: 79.6 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: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.51
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4