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

• ChemBase编号: 750665
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N(Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H23N7O/c1-5-16-20-17(22-24(16)4)21-18(26)23(3)11-14-10-19-25(12-14)15-8-6-7-13(2)9-15/h6-10,12H,5,11H2,1-4H3,(H,21,22,26)
• InChIKey: ORZSQXVXABSQHB-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-methyl-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}urea
• 别名: N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.648199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.892171
• LogD (pH = 7.4): 2.892179
• Log P: 2.8922029
• 摩尔折射率: 114.4977 cm^3
• 极化性: 37.917686 Å^3
• 极化表面积: 80.87 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: 1
• Log P: 2.64
• LOG S: -4.03
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5