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

• ChemBase ID: 517767
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3nn[nH]c3cc2)CC1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H21N7O/c29-21(17-1-2-18-19(13-17)25-26-24-18)27-10-5-16(6-11-27)20-23-9-12-28(20)14-15-3-7-22-8-4-15/h1-4,7-9,12-13,16H,5-6,10-11,14H2,(H,24,25,26)
• InChIKey: KSXPXZJEUIVWRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.213069
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.673538
• LogD (pH = 7.4): 1.5095025
• Log P: 1.4988507
• Molar Refractivity: 109.474 cm^3
• Polarizability: 41.94421 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: 0.42
• LOG S: -1.08
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4