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

• ChemBase编号: 740801
• 分子式: C13H21N7O
• 平均质量: 291.35214
• 单一同位素质量: 291.18075833
• SMILES: c1(nnn(c1)C)NC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Nc1nnn(c1)C
• InChI: InChI=1S/C13H21N7O/c1-13(2,3)10(7-20-6-5-14-9-20)15-12(21)16-11-8-19(4)18-17-11/h5-6,8-10H,7H2,1-4H3,(H2,15,16,21)
• InChIKey: JFDGLHNKGXJQPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.914578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8000784
• LogD (pH = 7.4): 1.264325
• Log P: 1.3315265
• 摩尔折射率: 91.8213 cm^3
• 极化性: 29.707666 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: -0.04
• LOG S: -2.6
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5