2-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

• ChemBase编号: 324829
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(ncc(c1)CN(C(=O)Cn1c(ncc1)CC)C)c1cc(OC)ccc1
• Canonical SMILES: CCc1nccn1CC(=O)N(Cc1cnn(c1)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H23N5O2/c1-4-18-20-8-9-23(18)14-19(25)22(2)12-15-11-21-24(13-15)16-6-5-7-17(10-16)26-3/h5-11,13H,4,12,14H2,1-3H3
• InChIKey: JRLIWHYXNOTTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methylacetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69058806
• LogD (pH = 7.4): 1.4978063
• Log P: 1.6730657
• 摩尔折射率: 100.1148 cm^3
• 极化性: 38.506542 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.6
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 7