1-(2,4-dimethylphenyl)-3-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}urea

• ChemBase编号: 701126
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1c(cc(cc1)C)C)C)C)c1ncccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C20H23N5O/c1-13-8-9-18(14(2)11-13)24-20(26)23-15(3)17-12-22-25(16(17)4)19-7-5-6-10-21-19/h5-12,15H,1-4H3,(H2,23,24,26)
• InChIKey: KIERXGGUOJFSBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dimethylphenyl)-3-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}urea
• IUPAC传统名: 1-(2,4-dimethylphenyl)-3-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}urea
• 别名: N-(2,4-dimethylphenyl)-N'-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 14.11334
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9310157
• LogD (pH = 7.4): 3.931141
• Log P: 3.9311426
• 摩尔折射率: 105.2762 cm^3
• 极化性: 38.57606 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 3.2
• LOG S: -5.97
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4