1-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 794185
• 分子式: C16H20F2N4O2
• 平均质量: 338.3524064
• 单一同位素质量: 338.15543234
• SMILES: c1(n(ncc1)CC(C)C)NC(=O)NCc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)CNC(=O)Nc1ccnn1CC(C)C)F
• InChI: InChI=1S/C16H20F2N4O2/c1-10(2)9-22-14(6-7-20-22)21-16(23)19-8-11-12(17)4-5-13(24-3)15(11)18/h4-7,10H,8-9H2,1-3H3,(H2,19,21,23)
• InChIKey: SNFHYFMWBMAYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(2,6-difluoro-3-methoxyphenyl)methyl]-3-[2-(2-methylpropyl)pyrazol-3-yl]urea
• 别名: N-(2,6-difluoro-3-methoxybenzyl)-N'-(1-isobutyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.317085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7146802
• LogD (pH = 7.4): 2.7147453
• Log P: 2.7147467
• 摩尔折射率: 97.9039 cm^3
• 极化性: 32.01017 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6