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

• ChemBase编号: 492912
• 分子式: C17H23FN4O2
• 平均质量: 334.3885232
• 单一同位素质量: 334.18050422
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1c(cc(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H23FN4O2/c1-5-24-13-6-7-16(15(18)10-13)19-17(23)22(4)9-8-14-11(2)20-21-12(14)3/h6-7,10H,5,8-9H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: VZDKBQOCVJVRCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.651867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.311458
• LogD (pH = 7.4): 2.3147852
• Log P: 2.3148513
• 摩尔折射率: 93.6155 cm^3
• 极化性: 34.01208 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: 2.58
• LOG S: -3.84
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6