2-benzyl-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1,3-thiazole

• ChemBase ID: 552241
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4OS/c23-18(21-7-4-8-22-13-19-10-15(22)11-21)16-12-24-17(20-16)9-14-5-2-1-3-6-14/h1-3,5-6,10,12-13H,4,7-9,11H2
• InChIKey: CTHUWHUIDQPBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1,3-thiazole
• IUPAC Traditional name: 2-benzyl-4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-1,3-thiazole
• Synonyms: 8-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-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): 1.436304
• LogD (pH = 7.4): 1.8789338
• Log P: 1.911401
• Molar Refractivity: 94.1668 cm^3
• Polarizability: 35.35666 Å^3
• Polar Surface Area: 51.02 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: 0.58
• LOG S: -2.16
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3