4-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1,3-thiazole

• ChemBase ID: 650056
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c1(c2n(c3ccc(c4ncsc4)cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H18N6S/c1-6-20-11-16-10-17(23-25(16)8-1)19-21-7-9-24(19)15-4-2-14(3-5-15)18-12-26-13-22-18/h2-5,7,9-10,12-13,20H,1,6,8,11H2
• InChIKey: JDMAJDIGRIUUKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 4-[4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]-1,3-thiazole
• Synonyms: 2-{1-[4-(1,3-thiazol-4-yl)phenyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40446565
• LogD (pH = 7.4): 1.1857103
• Log P: 2.6335442
• Molar Refractivity: 133.6339 cm^3
• Polarizability: 41.319565 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -3.07
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 3