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

• ChemBase编号: 660053
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1cc(ccc1OC)Cl)C)C)c1ncccc1
• Canonical SMILES: COc1ccc(cc1NC(=O)NC(c1cnn(c1C)c1ccccn1)C)Cl
• InChI: InChI=1S/C19H20ClN5O2/c1-12(15-11-22-25(13(15)2)18-6-4-5-9-21-18)23-19(26)24-16-10-14(20)7-8-17(16)27-3/h4-12H,1-3H3,(H2,23,24,26)
• InChIKey: BUEHPXREXRBTEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.783223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3505461
• LogD (pH = 7.4): 3.3506546
• Log P: 3.3506732
• 摩尔折射率: 106.4618 cm^3
• 极化性: 39.456295 Å^3
• 极化表面积: 81.07 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: 3.81
• LOG S: -5.64
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4