5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole

• ChemBase ID: 522573
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C18H22N6O/c1-12(2)24-10-7-19-17(24)13-5-8-23(9-6-13)18(25)14-3-4-15-16(11-14)21-22-20-15/h3-4,7,10-13H,5-6,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: FQVRQDPYDZHFRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.212347
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.200867
• LogD (pH = 7.4): 1.7803068
• Log P: 1.7761394
• Molar Refractivity: 96.1857 cm^3
• Polarizability: 36.93299 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.54
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3