2-{3-[3-(6-methoxypyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 666925
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1n(CC(=O)N(C)C)ccc1c1cc(c2cc(ncn2)OC)ccc1
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)c1ccn(n1)CC(=O)N(C)C
• InChI: InChI=1S/C18H19N5O2/c1-22(2)18(24)11-23-8-7-15(21-23)13-5-4-6-14(9-13)16-10-17(25-3)20-12-19-16/h4-10,12H,11H2,1-3H3
• InChIKey: AFCLNUYJIYCWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(6-methoxypyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{3-[3-(6-methoxypyrimidin-4-yl)phenyl]pyrazol-1-yl}-N,N-dimethylacetamide
• 别名: 2-{3-[3-(6-methoxy-4-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0984068
• LogD (pH = 7.4): 2.0989194
• Log P: 2.098926
• 摩尔折射率: 105.631 cm^3
• 极化性: 38.350952 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 2.48
• LOG S: -3.78
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5