3-(1H-1,2,3-benzotriazol-5-yl)-1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea

• ChemBase ID: 751822
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)Cn1cncc1)Nc1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H21N7O/c1-16(2,3)14(9-23-7-6-17-10-23)19-15(24)18-11-4-5-12-13(8-11)21-22-20-12/h4-8,10,14H,9H2,1-3H3,(H2,18,19,24)(H,20,21,22)
• InChIKey: WMJAFSTXWVPVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-5-yl)-1-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• IUPAC Traditional name: 3-(1H-1,2,3-benzotriazol-5-yl)-1-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]urea
• Synonyms: N-1H-1,2,3-benzotriazol-5-yl-N'-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.614055
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4863396
• LogD (pH = 7.4): 1.9255831
• Log P: 1.9063042
• Molar Refractivity: 92.2475 cm^3
• Polarizability: 35.399536 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.69
• LOG S: -3.03
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 5