1-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-3-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)urea

• ChemBase编号: 475465
• 分子式: C16H23F3N6O2
• 平均质量: 388.3880296
• 单一同位素质量: 388.18345867
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCC(Cn1c(C(F)(F)F)cc(n1)C)C
• Canonical SMILES: COc1nn(c(c1NC(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C)C)C
• InChI: InChI=1S/C16H23F3N6O2/c1-9(8-25-12(16(17,18)19)6-10(2)22-25)7-20-15(26)21-13-11(3)24(4)23-14(13)27-5/h6,9H,7-8H2,1-5H3,(H2,20,21,26)
• InChIKey: LOAFSHUZINJDQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.412807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8630128
• LogD (pH = 7.4): 1.8629733
• Log P: 1.8633784
• 摩尔折射率: 118.0411 cm^3
• 极化性: 34.186787 Å^3
• 极化表面积: 86.0 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: 2
• Log P: 2.41
• LOG S: -4.09
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 7