2-{3-[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 574752
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1n(CC(=O)N)ccc1c1cc(c2nc(cc(n2)C)C)ccc1
• Canonical SMILES: NC(=O)Cn1ccc(n1)c1cccc(c1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H17N5O/c1-11-8-12(2)20-17(19-11)14-5-3-4-13(9-14)15-6-7-22(21-15)10-16(18)23/h3-9H,10H2,1-2H3,(H2,18,23)
• InChIKey: RUBCCGZBLMYAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: 2-{3-[3-(4,6-dimethylpyrimidin-2-yl)phenyl]pyrazol-1-yl}acetamide
• 别名: 2-{3-[3-(4,6-dimethyl-2-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.758304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9146435
• LogD (pH = 7.4): 1.9185293
• Log P: 1.918579
• 摩尔折射率: 108.8908 cm^3
• 极化性: 35.00092 Å^3
• 极化表面积: 86.69 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: 1.84
• LOG S: -3.01
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 4