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

• ChemBase编号: 818163
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1c(cc(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C17H23FN4O2/c1-5-24-14-6-7-16(15(18)9-14)20-17(23)19-10-13(4)22-12(3)8-11(2)21-22/h6-9,13H,5,10H2,1-4H3,(H2,19,20,23)
• InChIKey: UOCXWTVZJXNRJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.741348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.417224
• LogD (pH = 7.4): 2.4199588
• Log P: 2.4200127
• 摩尔折射率: 103.075 cm^3
• 极化性: 34.013203 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: 2.82
• LOG S: -4.05
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6