5-(1H-imidazol-1-ylmethyl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyridine

• ChemBase ID: 420133
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: n12c(nnc1CCCCC2)C1CCN(c2ncc(Cn3cncc3)cc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)c1ccc(cn1)Cn1ccnc1
• InChI: InChI=1S/C21H27N7/c1-2-4-20-24-25-21(28(20)10-3-1)18-7-11-27(12-8-18)19-6-5-17(14-23-19)15-26-13-9-22-16-26/h5-6,9,13-14,16,18H,1-4,7-8,10-12,15H2
• InChIKey: SNMDGCQOBKTYHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyridine
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)pyridine
• Synonyms: 3-{1-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.639387
• LogD (pH = 7.4): 1.9549605
• Log P: 2.0644803
• Molar Refractivity: 111.9499 cm^3
• Polarizability: 40.989864 Å^3
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.0
• LOG S: -2.81
• Polar Surface Area: 64.66 Å^2
• Rotatable Bonds: 4