N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 860536
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c12n(ncn1)cc(cn2)CC(=O)NC(c1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1)C)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C18H17N7O/c1-13(15-9-21-24(11-15)16-5-3-2-4-6-16)23-17(26)7-14-8-19-18-20-12-22-25(18)10-14/h2-6,8-13H,7H2,1H3,(H,23,26)
• InChIKey: YJKHITGAOHCSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-[1-(1-phenylpyrazol-4-yl)ethyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.798143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4938701
• LogD (pH = 7.4): 1.4939005
• Log P: 1.493901
• 摩尔折射率: 109.0245 cm^3
• 极化性: 36.759106 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.84
• LOG S: -4.43
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5