1-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 430693
• 分子式: C16H20F2N4O2
• 平均质量: 338.3524064
• 单一同位素质量: 338.15543234
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)Nc1c(C)nn(c1C)CC
• InChI: InChI=1S/C16H20F2N4O2/c1-5-22-10(3)15(9(2)21-22)20-16(23)19-8-11-6-7-12(24-4)14(18)13(11)17/h6-7H,5,8H2,1-4H3,(H2,19,20,23)
• InChIKey: OZIPDWREVQQKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[(2,3-difluoro-4-methoxyphenyl)methyl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)urea
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-N'-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.391513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0682037
• LogD (pH = 7.4): 2.0688412
• Log P: 2.068892
• 摩尔折射率: 99.3962 cm^3
• 极化性: 31.859667 Å^3
• 极化表面积: 68.18 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: 2.65
• LOG S: -3.93
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5