N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 697287
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C18H16N6O/c1-13-8-20-17-15(10-22-24(17)11-13)18(25)21-9-14-4-2-3-5-16(14)23-7-6-19-12-23/h2-8,10-12H,9H2,1H3,(H,21,25)
• InChIKey: HQGOPNPCENLPIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.791483
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.253529
• LogD (pH = 7.4): 1.6959732
• Log P: 1.728348
• 摩尔折射率: 115.3509 cm^3
• 极化性: 35.510777 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: 2.38
• LOG S: -3.65
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4