3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(4-ethoxy-2-fluorophenyl)-3-methylurea

• ChemBase编号: 432434
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H25FN4O2/c1-6-25-13-7-8-15(14(19)10-13)20-17(24)23(5)11-12-9-16(22-21-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,24)(H,21,22)
• InChIKey: XFYQATKVVGTWOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.626412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5456038
• LogD (pH = 7.4): 3.5461347
• Log P: 3.5461662
• 摩尔折射率: 97.2907 cm^3
• 极化性: 35.91892 Å^3
• 极化表面积: 70.25 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: 2.91
• LOG S: -4.23
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6