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

• ChemBase编号: 777594
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1cc(C(=O)C)ccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H21N5O2/c1-13(18-12-22-25(14(18)2)19-9-4-5-10-21-19)23-20(27)24-17-8-6-7-16(11-17)15(3)26/h4-13H,1-3H3,(H2,23,24,27)
• InChIKey: VAATZNCBUFLDBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4618206
• LogD (pH = 7.4): 2.461945
• Log P: 2.4619472
• 摩尔折射率: 105.5966 cm^3
• 极化性: 38.786263 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 2.76
• LOG S: -5.37
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5