3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2,3,4-trifluorophenyl)urea

• ChemBase编号: 404258
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: C(=O)(Nc1c(c(c(cc1)F)F)F)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(c(c1F)F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C15H17F3N4O2/c1-21-8-10(7-19-21)9-22(5-6-24-2)15(23)20-12-4-3-11(16)13(17)14(12)18/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,23)
• InChIKey: FSPZRZDYOADJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-(2,3,4-trifluorophenyl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-3-[(1-methylpyrazol-4-yl)methyl]-1-(2,3,4-trifluorophenyl)urea
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-(2,3,4-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.29553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8581454
• LogD (pH = 7.4): 1.8581728
• Log P: 1.8582263
• 摩尔折射率: 94.5998 cm^3
• 极化性: 30.006199 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.07
• LOG S: -2.61
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6