1-{4-[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]phenyl}-3-ethylurea

• ChemBase编号: 552706
• 分子式: C14H16F2N4O
• 平均质量: 294.2998464
• 单一同位素质量: 294.12921759
• SMILES: n1(nc(c(c1)c1ccc(NC(=O)NCC)cc1)C)C(F)F
• Canonical SMILES: CCNC(=O)Nc1ccc(cc1)c1cn(nc1C)C(F)F
• InChI: InChI=1S/C14H16F2N4O/c1-3-17-14(21)18-11-6-4-10(5-7-11)12-8-20(13(15)16)19-9(12)2/h4-8,13H,3H2,1-2H3,(H2,17,18,21)
• InChIKey: JIOAZKDZOFQUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]phenyl}-3-ethylurea
• IUPAC传统名: 1-{4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl}-3-ethylurea
• 别名: N-{4-[1-(difluoromethyl)-3-methyl-1H-pyrazol-4-yl]phenyl}-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 13.372294
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5909913
• LogD (pH = 7.4): 2.5911067
• Log P: 2.5911086
• 摩尔折射率: 87.883 cm^3
• 极化性: 28.970875 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.75
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4