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

• ChemBase编号: 844689
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1cc(ccc1OC)OC)C)C)c1ncccc1
• Canonical SMILES: COc1ccc(c(c1)NC(=O)NC(c1cnn(c1C)c1ccccn1)C)OC
• InChI: InChI=1S/C20H23N5O3/c1-13(16-12-22-25(14(16)2)19-7-5-6-10-21-19)23-20(26)24-17-11-15(27-3)8-9-18(17)28-4/h5-13H,1-4H3,(H2,23,24,26)
• InChIKey: FBSMKJBOEJPTHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.729173
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5888302
• LogD (pH = 7.4): 2.5889363
• Log P: 2.5889573
• 摩尔折射率: 108.1202 cm^3
• 极化性: 40.099434 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.81
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 4