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

• ChemBase编号: 636245
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(cnn1)C)c1ccc(NC(=O)NCc2n(cnc2)CC(C)C)cc1
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1ccc(cc1)c1nncn1C)C
• InChI: InChI=1S/C18H23N7O/c1-13(2)10-25-11-19-8-16(25)9-20-18(26)22-15-6-4-14(5-7-15)17-23-21-12-24(17)3/h4-8,11-13H,9-10H2,1-3H3,(H2,20,22,26)
• InChIKey: XTCUBGBRRAYPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.081382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7890611
• LogD (pH = 7.4): 1.2320882
• Log P: 1.2645948
• 摩尔折射率: 113.7495 cm^3
• 极化性: 38.000767 Å^3
• 极化表面积: 89.66 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: 2
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6