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

• ChemBase编号: 316288
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1c(cc(cc1)OCC)F)CC
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NC(c1ccnn1C)CC
• InChI: InChI=1S/C16H21FN4O2/c1-4-13(15-8-9-18-21(15)3)19-16(22)20-14-7-6-11(23-5-2)10-12(14)17/h6-10,13H,4-5H2,1-3H3,(H2,19,20,22)
• InChIKey: FRAVWSCPSYFVSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4542544
• LogD (pH = 7.4): 2.4543355
• Log P: 2.4543571
• 摩尔折射率: 98.2589 cm^3
• 极化性: 32.254566 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: 1.9
• LOG S: -3.16
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6