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

• ChemBase编号: 519275
• 分子式: C19H23ClN6O
• 平均质量: 386.87852
• 单一同位素质量: 386.16218707
• SMILES: c1(n(ncc1C)Cc1c(Cl)cccc1)NC(=O)NCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1c(C)cnn1Cc1ccccc1Cl
• InChI: InChI=1S/C19H23ClN6O/c1-3-17-21-8-10-25(17)11-9-22-19(27)24-18-14(2)12-23-26(18)13-15-6-4-5-7-16(15)20/h4-8,10,12H,3,9,11,13H2,1-2H3,(H2,22,24,27)
• InChIKey: AUADTJKHECVOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-1-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]urea
• IUPAC传统名: 3-{2-[(2-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-1-[2-(2-ethylimidazol-1-yl)ethyl]urea
• 别名: N-[1-(2-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-N'-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.859536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1976745
• LogD (pH = 7.4): 2.9957814
• Log P: 3.1907043
• 摩尔折射率: 118.1178 cm^3
• 极化性: 40.01889 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.49
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7