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

• ChemBase ID: 625779
• Molecular Formular: C11H17N7O
• Molecular Mass: 263.29898
• Monoisotopic Mass: 263.1494582
• SMILES: c1(nnn(c1)C)NC(=O)NCc1n(ccn1)C(C)C
• Canonical SMILES: O=C(Nc1nnn(c1)C)NCc1nccn1C(C)C
• InChI: InChI=1S/C11H17N7O/c1-8(2)18-5-4-12-10(18)6-13-11(19)14-9-7-17(3)16-15-9/h4-5,7-8H,6H2,1-3H3,(H2,13,14,19)
• InChIKey: URXXPDZIDBCUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}urea
• IUPAC Traditional name: 1-[(1-isopropylimidazol-2-yl)methyl]-3-(1-methyl-1,2,3-triazol-4-yl)urea
• Synonyms: N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-N'-(1-methyl-1H-1,2,3-triazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.910077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.103767775
• LogD (pH = 7.4): 0.4027554
• Log P: 0.41875705
• Molar Refractivity: 83.0268 cm^3
• Polarizability: 25.969852 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.83
• LOG S: -1.72
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4