3-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

• ChemBase编号: 598670
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)NCCCn1nncc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCCCn1nncc1)c1ccccc1
• InChI: InChI=1S/C18H23N7O/c1-3-16-14(2)17(25(22-16)15-8-5-4-6-9-15)21-18(26)19-10-7-12-24-13-11-20-23-24/h4-6,8-9,11,13H,3,7,10,12H2,1-2H3,(H2,19,21,26)
• InChIKey: IIXLUEVSPVKUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-1-[3-(1H-1,2,3-triazol-1-yl)propyl]urea
• IUPAC传统名: 3-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-1-[3-(1,2,3-triazol-1-yl)propyl]urea
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-N'-[3-(1H-1,2,3-triazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.530064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5300198
• LogD (pH = 7.4): 2.530186
• Log P: 2.5301886
• 摩尔折射率: 112.5838 cm^3
• 极化性: 38.00038 Å^3
• 极化表面积: 89.66 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: 3.05
• LOG S: -4.38
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7