3-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-1-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]urea

• ChemBase编号: 497716
• 分子式: C16H19FN8O
• 平均质量: 358.3734632
• 单一同位素质量: 358.16658549
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)NC(c1nnn[nH]1)C)C
• InChI: InChI=1S/C16H19FN8O/c1-4-12-13(10-5-7-11(17)8-6-10)15(25(3)22-12)19-16(26)18-9(2)14-20-23-24-21-14/h5-9H,4H2,1-3H3,(H2,18,19,26)(H,20,21,23,24)
• InChIKey: WLYJHNHSBIJMRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0464263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.62208617
• LogD (pH = 7.4): 0.2581066
• Log P: 1.7626911
• 摩尔折射率: 107.9162 cm^3
• 极化性: 35.680473 Å^3
• 极化表面积: 113.41 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: 5
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5