4-(4-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide

• ChemBase编号: 626790
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c12n(ncc1CNC(=O)CCCc1ccc(Cl)cc1)cccn2
• Canonical SMILES: O=C(NCc1cnn2c1nccc2)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H17ClN4O/c18-15-7-5-13(6-8-15)3-1-4-16(23)20-11-14-12-21-22-10-2-9-19-17(14)22/h2,5-10,12H,1,3-4,11H2,(H,20,23)
• InChIKey: KGECIBIQYCGICY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}butanamide
• 别名: 4-(4-chlorophenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)butanamide

理论计算性质

JChem

• Acid pKa: 14.469069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9250908
• LogD (pH = 7.4): 2.9251091
• Log P: 2.9251094
• 摩尔折射率: 100.4195 cm^3
• 极化性: 34.263725 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.35
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 6