1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole

• ChemBase ID: 786037
• Molecular Formular: C19H21N9
• Molecular Mass: 375.43034
• Monoisotopic Mass: 375.19199172
• SMILES: n1c(n(nc1c1ccccc1)CCc1[nH]cnc1)C1c2n(nnn2)CCCC1
• Canonical SMILES: C1CCn2c(C(C1)c1nc(nn1CCc1cnc[nH]1)c1ccccc1)nnn2
• InChI: InChI=1S/C19H21N9/c1-2-6-14(7-3-1)17-22-18(27(24-17)11-9-15-12-20-13-21-15)16-8-4-5-10-28-19(16)23-25-26-28/h1-3,6-7,12-13,16H,4-5,8-11H2,(H,20,21)
• InChIKey: IBBJTHIFMFLXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[2-(3H-imidazol-4-yl)ethyl]-3-phenyl-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazole
• Synonyms: 9-{1-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-1H-1,2,4-triazol-5-yl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.433222
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4754512
• LogD (pH = 7.4): 2.000844
• Log P: 2.1785138
• Molar Refractivity: 140.0182 cm^3
• Polarizability: 39.447727 Å^3
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -2.91
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 5