2-{3-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 334418
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(c(c2cc(c3nn(CC(=O)NC)cc3)ccc2)cnc1OC)OC
• Canonical SMILES: CNC(=O)Cn1ccc(n1)c1cccc(c1)c1cnc(nc1OC)OC
• InChI: InChI=1S/C18H19N5O3/c1-19-16(24)11-23-8-7-15(22-23)13-6-4-5-12(9-13)14-10-20-18(26-3)21-17(14)25-2/h4-10H,11H2,1-3H3,(H,19,24)
• InChIKey: UYCGUSWHXNLDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]pyrazol-1-yl}-N-methylacetamide
• 别名: 2-{3-[3-(2,4-dimethoxy-5-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0102522
• LogD (pH = 7.4): 2.010511
• Log P: 2.0105143
• 摩尔折射率: 107.5155 cm^3
• 极化性: 39.023167 Å^3
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.282809

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.67
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 6