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

• ChemBase编号: 495095
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)N(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C19H23FN6O/c1-5-15-17(13-6-8-14(20)9-7-13)18(26(4)24-15)23-19(27)25(3)11-16-21-10-12(2)22-16/h6-10H,5,11H2,1-4H3,(H,21,22)(H,23,27)
• InChIKey: QEIRGDSKKVZXKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.033001
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6463096
• LogD (pH = 7.4): 2.2551134
• Log P: 2.274287
• 摩尔折射率: 113.6047 cm^3
• 极化性: 39.1401 Å^3
• 极化表面积: 78.84 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: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.04
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5