N-{[2-(1H-imidazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 622927
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1cnn2c1nccc2)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C17H14N6O/c24-17(14-11-21-23-8-3-6-19-16(14)23)20-10-13-4-1-2-5-15(13)22-9-7-18-12-22/h1-9,11-12H,10H2,(H,20,24)
• InChIKey: YLMKUEKVKVOMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74010736
• LogD (pH = 7.4): 1.1825516
• Log P: 1.2149266
• 摩尔折射率: 110.3097 cm^3
• 极化性: 33.74804 Å^3
• 极化表面积: 77.11 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: 1.95
• LOG S: -3.19
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4