3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}urea

• ChemBase编号: 470534
• 分子式: C18H22FN7O
• 平均质量: 371.4119832
• 单一同位素质量: 371.18698658
• SMILES: n1(nc(c(c1C)CNC(=O)Nc1nc(n(n1)C)CC)C)c1ccc(cc1)F
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN7O/c1-5-16-21-17(24-25(16)4)22-18(27)20-10-15-11(2)23-26(12(15)3)14-8-6-13(19)7-9-14/h6-9H,5,10H2,1-4H3,(H2,20,22,24,27)
• InChIKey: PPGHOXCZVQFOKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.627911
• LogD (pH = 7.4): 2.628707
• Log P: 2.6287389
• 摩尔折射率: 114.5174 cm^3
• 极化性: 37.536407 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.57
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5