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

• ChemBase编号: 668802
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C17H21N7O2/c1-4-15-20-16(22-23(15)2)21-17(25)18-9-12-10-19-24(11-12)13-7-5-6-8-14(13)26-3/h5-8,10-11H,4,9H2,1-3H3,(H2,18,21,22,25)
• InChIKey: LRYPSOJACBSHPO-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-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.68266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9974037
• LogD (pH = 7.4): 1.9974122
• Log P: 1.9974341
• 摩尔折射率: 111.023 cm^3
• 极化性: 36.854862 Å^3
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.0
• 极化表面积: 98.89 Å^2
• 可自由旋转的化学键: 6