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

• ChemBase编号: 658598
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1cc(c(cc1)C)Cl)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C19H20ClN5O/c1-12-7-8-15(10-17(12)20)24-19(26)23-13(2)16-11-22-25(14(16)3)18-6-4-5-9-21-18/h4-11,13H,1-3H3,(H2,23,24,26)
• InChIKey: JEQVBMFKGOALPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.021639
• LogD (pH = 7.4): 4.021764
• Log P: 4.0217657
• 摩尔折射率: 105.0398 cm^3
• 极化性: 38.686707 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: 4.28
• LOG S: -6.2
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4