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

• ChemBase编号: 637663
• 分子式: C15H16FN7O
• 平均质量: 329.3322432
• 单一同位素质量: 329.14003639
• SMILES: c1(ncn(n1)CC)NC(=O)NCc1cn(nc1)c1ccc(cc1)F
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN7O/c1-2-22-10-18-14(21-22)20-15(24)17-7-11-8-19-23(9-11)13-5-3-12(16)4-6-13/h3-6,8-10H,2,7H2,1H3,(H2,17,20,21,24)
• InChIKey: FXCSXISYTJMISY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.675829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8309829
• LogD (pH = 7.4): 1.8309925
• Log P: 1.8310146
• 摩尔折射率: 100.4572 cm^3
• 极化性: 32.27208 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: 2.42
• LOG S: -3.66
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5