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

• ChemBase ID: 829729
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)CC1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H24N6O/c27-20(16-4-5-17-18(12-16)23-24-22-17)25-9-6-15(7-10-25)19-21-8-11-26(19)13-14-2-1-3-14/h4-5,8,11-12,14-15H,1-3,6-7,9-10,13H2,(H,22,23,24)
• InChIKey: NGXYMNKDSUBINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.212612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6412097
• LogD (pH = 7.4): 2.2306175
• Log P: 2.2246466
• Molar Refractivity: 103.5613 cm^3
• Polarizability: 39.88768 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -3.22
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4