1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea

• ChemBase编号: 637103
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: C(c1cc(NC(=O)NCc2n[nH]c(c2)COC)cc(c1)OC)(F)(F)F
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)Nc1cc(OC)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N4O3/c1-24-8-12-5-11(21-22-12)7-19-14(23)20-10-3-9(15(16,17)18)4-13(6-10)25-2/h3-6H,7-8H2,1-2H3,(H,21,22)(H2,19,20,23)
• InChIKey: MRCCHVZLJOHSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• IUPAC传统名: 1-[3-methoxy-5-(trifluoromethyl)phenyl]-3-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}urea
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N'-[3-methoxy-5-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.747641
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7271323
• LogD (pH = 7.4): 1.7271513
• Log P: 1.7271708
• 摩尔折射率: 86.1537 cm^3
• 极化性: 30.920216 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.19
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7