1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one

• ChemBase ID: 537775
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H21N5O/c1-14-20-16-5-2-3-6-17(16)23(14)10-7-18(24)21-8-4-9-22-13-19-11-15(22)12-21/h2-3,5-6,11,13H,4,7-10,12H2,1H3
• InChIKey: DIZOXZORWGTDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(2-methyl-1,3-benzodiazol-1-yl)propan-1-one
• Synonyms: 8-[3-(2-methyl-1H-benzimidazol-1-yl)propanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5567988
• LogD (pH = 7.4): 0.54364175
• Log P: 0.5997654
• Molar Refractivity: 91.9435 cm^3
• Polarizability: 36.18096 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.36
• LOG S: -2.72
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 3