1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

• ChemBase编号: 486385
• 分子式: C17H21F3N4O3
• 平均质量: 386.3688496
• 单一同位素质量: 386.15657521
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(C(F)(F)F)ccc1OCC)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc(ccc1OCC)C(F)(F)F
• InChI: InChI=1S/C17H21F3N4O3/c1-4-27-15-6-5-11(17(18,19)20)9-12(15)22-16(25)23-13(10-26-3)14-7-8-21-24(14)2/h5-9,13H,4,10H2,1-3H3,(H2,22,23,25)
• InChIKey: ASFBXEXANPWPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
• IUPAC传统名: 1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]urea
• 别名: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.7982435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2630968
• LogD (pH = 7.4): 2.26318
• Log P: 2.2631977
• 摩尔折射率: 105.7871 cm^3
• 极化性: 34.46739 Å^3
• 极化表面积: 77.41 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: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.95
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 8