1-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 646197
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1([nH]c(nn1)C)NC(=O)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1C)Nc1nnc([nH]1)C
• InChI: InChI=1S/C17H21N7O/c1-12-19-16(23-22-12)21-17(25)20-15(14-6-4-3-5-7-14)8-10-24-11-9-18-13(24)2/h3-7,9,11,15H,8,10H2,1-2H3,(H3,19,20,21,22,23,25)
• InChIKey: BKRZMAWHKYAEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 3-(5-methyl-4H-1,2,4-triazol-3-yl)-1-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]urea
• 别名: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-N'-(5-methyl-4H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 8.8144045
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3098
• LogD (pH = 7.4): 0.44357464
• Log P: 0.5673922
• 摩尔折射率: 97.1088 cm^3
• 极化性: 35.514477 Å^3
• 极化表面积: 100.52 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: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.08
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6