1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-{5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazol-2-yl}ethan-1-one

• ChemBase ID: 858341
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: n1(nc(nn1)c1ccc(cc1)OCC=C)CC(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: C=CCOc1ccc(cc1)c1nnn(n1)CC(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H21N7O2/c1-2-10-28-17-6-4-15(5-7-17)19-21-23-26(22-19)13-18(27)24-8-3-9-25-14-20-11-16(25)12-24/h2,4-7,11,14H,1,3,8-10,12-13H2
• InChIKey: DUAMOGCMOIIPNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-{5-[4-(prop-2-en-1-yloxy)phenyl]-2H-1,2,3,4-tetrazol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-{5-[4-(prop-2-en-1-yloxy)phenyl]-1,2,3,4-tetrazol-2-yl}ethanone
• Synonyms: 8-({5-[4-(allyloxy)phenyl]-2H-tetrazol-2-yl}acetyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9075286
• LogD (pH = 7.4): 1.441394
• Log P: 1.4772028
• Molar Refractivity: 127.2003 cm^3
• Polarizability: 39.567947 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.63
• LOG S: -3.36
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 6