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

• ChemBase ID: 632902
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2cc3nn[nH]c3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H21N7O/c29-21(15-6-7-18-19(12-15)25-26-24-18)28-10-3-4-16(13-28)20-23-9-11-27(20)14-17-5-1-2-8-22-17/h1-2,5-9,11-12,16H,3-4,10,13-14H2,(H,24,25,26)
• InChIKey: UFOORGCGWPISSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2117195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1004388
• LogD (pH = 7.4): 1.7527946
• Log P: 1.7504839
• Molar Refractivity: 108.7978 cm^3
• Polarizability: 41.94662 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -1.13
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4