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

• ChemBase编号: 823440
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1c2n(nc1)cccn2)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H17N5O2/c21-13-6-10(9-19(13)12-2-3-12)15(22)17-7-11-8-18-20-5-1-4-16-14(11)20/h1,4-5,8,10,12H,2-3,6-7,9H2,(H,17,22)
• InChIKey: GHOVTZUBMLCFHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6908021
• LogD (pH = 7.4): -0.6907836
• Log P: -0.6907833
• 摩尔折射率: 89.4988 cm^3
• 极化性: 29.972595 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: -1.57
• LOG S: -1.35
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 4