3-chloro-6-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 625171
• 分子式: C15H18ClN5O2
• 平均质量: 335.78872
• 单一同位素质量: 335.11490252
• SMILES: c12n(nc(c1Cl)C(=O)NCCCN1C(=O)CCC1)cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C15H18ClN5O2/c1-10-8-18-14-12(16)13(19-21(14)9-10)15(23)17-5-3-7-20-6-2-4-11(20)22/h8-9H,2-7H2,1H3,(H,17,23)
• InChIKey: NDVJKSYUKXMIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.191945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76310605
• LogD (pH = 7.4): 0.76304483
• Log P: 0.76310694
• 摩尔折射率: 97.2737 cm^3
• 极化性: 32.406063 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.23
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5