4-(1H-pyrazol-3-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide

• ChemBase编号: 521812
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c12n(ncc1CNC(=O)c1ccc(c3n[nH]cc3)cc1)cccn2
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H14N6O/c24-17(13-4-2-12(3-5-13)15-6-8-20-22-15)19-10-14-11-21-23-9-1-7-18-16(14)23/h1-9,11H,10H2,(H,19,24)(H,20,22)
• InChIKey: VAOCAGXOJSYXEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.231508
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7888541
• LogD (pH = 7.4): 1.7890196
• Log P: 1.7890217
• 摩尔折射率: 100.8129 cm^3
• 极化性: 34.404037 Å^3
• 极化表面积: 87.97 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: 2
• Log P: 0.94
• LOG S: -2.32
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4