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

• ChemBase ID: 740801
• Molecular Formular: C13H21N7O
• Molecular Mass: 291.35214
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(1-methyl-1H-1,2,3-triazol-4-yl)urea
• IUPAC Traditional name: 1-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(1-methyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.914578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8000784
• LogD (pH = 7.4): 1.264325
• Log P: 1.3315265
• Molar Refractivity: 91.8213 cm^3
• Polarizability: 29.707666 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -2.6
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5