N-[1-(4-chlorophenyl)cyclobutyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 635196
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: c1(nn2c(c1)nccc2)C(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)NC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C17H15ClN4O/c18-13-5-3-12(4-6-13)17(7-1-8-17)20-16(23)14-11-15-19-9-2-10-22(15)21-14/h2-6,9-11H,1,7-8H2,(H,20,23)
• InChIKey: JZIQCKVXJRDKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0987425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2755587
• LogD (pH = 7.4): 3.275559
• Log P: 3.275559
• 摩尔折射率: 98.4959 cm^3
• 极化性: 33.339493 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.38
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3