2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide

• ChemBase编号: 318559
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12n(nc(n1)CC(=O)NC(c1c(n3nccc3)cccc1)C)c(cc(n2)C)C
• Canonical SMILES: O=C(NC(c1ccccc1n1cccn1)C)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C20H21N7O/c1-13-11-14(2)27-20(22-13)24-18(25-27)12-19(28)23-15(3)16-7-4-5-8-17(16)26-10-6-9-21-26/h4-11,15H,12H2,1-3H3,(H,23,28)
• InChIKey: FLUZMJYPWVKKHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.907648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6660004
• LogD (pH = 7.4): 2.6660566
• Log P: 2.6660573
• 摩尔折射率: 118.4266 cm^3
• 极化性: 40.28597 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.51
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5