1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 834734
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C17H21N7O/c1-12(2)24-13(3)20-16(22-24)21-17(25)19-10-14-6-4-5-7-15(14)23-9-8-18-11-23/h4-9,11-12H,10H2,1-3H3,(H2,19,21,22,25)
• InChIKey: CIGBBJZMWIRVQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(1H-imidazol-1-yl)phenyl]methyl}-3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-{[2-(imidazol-1-yl)phenyl]methyl}-3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-N'-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4304821
• LogD (pH = 7.4): 1.8729037
• Log P: 1.9052985
• 摩尔折射率: 118.687 cm^3
• 极化性: 36.16461 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: 2.33
• LOG S: -3.67
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5