N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 817220
• 分子式: C17H18N10O
• 平均质量: 378.39122
• 单一同位素质量: 378.16650525
• SMILES: c1(c2cc(nc(n2)C)n2nccc2)cn(nc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ncc(c1)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C17H18N10O/c1-3-27-20-9-15(24-27)23-17(28)11-25-10-13(8-19-25)14-7-16(22-12(2)21-14)26-6-4-5-18-26/h4-10H,3,11H2,1-2H3,(H,23,24,28)
• InChIKey: OFZMPHUYLFIVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-ethyl-1,2,3-triazol-4-yl)-2-{4-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]pyrazol-1-yl}acetamide
• 别名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{4-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.826774
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3621773
• LogD (pH = 7.4): 1.3782873
• Log P: 1.3786557
• 摩尔折射率: 126.9455 cm^3
• 极化性: 38.511086 Å^3
• 极化表面积: 121.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -3.06
• 极化表面积: 121.23 Å^2
• 可自由旋转的化学键: 6