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

• ChemBase编号: 822093
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(ncn(n1)CC)NC(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: CCn1cnc(n1)NC(=O)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C16H19N7O/c1-3-22-11-19-15(21-22)20-16(24)18-10-13-4-6-14(7-5-13)23-9-8-17-12(23)2/h4-9,11H,3,10H2,1-2H3,(H2,18,20,21,24)
• InChIKey: SCQCLZSJVXVZDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.676003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5365359
• LogD (pH = 7.4): 1.3544838
• Log P: 1.4887234
• 摩尔折射率: 114.2682 cm^3
• 极化性: 34.327015 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: 2.02
• LOG S: -3.3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5