3-(1-ethyl-1H-pyrazol-5-yl)-1-[(4-fluorophenyl)methyl]-1-(3-methoxypropyl)urea

• ChemBase编号: 539526
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: c1(NC(=O)N(Cc2ccc(F)cc2)CCCOC)n(ncc1)CC
• Canonical SMILES: COCCCN(C(=O)Nc1ccnn1CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4O2/c1-3-22-16(9-10-19-22)20-17(23)21(11-4-12-24-2)13-14-5-7-15(18)8-6-14/h5-10H,3-4,11-13H2,1-2H3,(H,20,23)
• InChIKey: OVAXINBDHOJETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-5-yl)-1-[(4-fluorophenyl)methyl]-1-(3-methoxypropyl)urea
• IUPAC传统名: 3-(2-ethylpyrazol-3-yl)-1-[(4-fluorophenyl)methyl]-1-(3-methoxypropyl)urea
• 别名: N'-(1-ethyl-1H-pyrazol-5-yl)-N-(4-fluorobenzyl)-N-(3-methoxypropyl)urea

理论计算性质

JChem

• Acid pKa: 13.222849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0788143
• LogD (pH = 7.4): 2.0788796
• Log P: 2.078881
• 摩尔折射率: 103.0343 cm^3
• 极化性: 34.104664 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8