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

• ChemBase ID: 510471
• Molecular Formular: C17H16N6S
• Molecular Mass: 336.41414
• Monoisotopic Mass: 336.11571554
• SMILES: c1(c2n(c3cc4scnc4cc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1c1ccc2c(c1)scn2
• InChI: InChI=1S/C17H16N6S/c1-4-18-10-13-8-15(21-23(13)6-1)17-19-5-7-22(17)12-2-3-14-16(9-12)24-11-20-14/h2-3,5,7-9,11,18H,1,4,6,10H2
• InChIKey: RNMNKQOVCQAXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-1,3-benzothiazole
• Synonyms: 2-[1-(1,3-benzothiazol-6-yl)-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): -0.95669043
• LogD (pH = 7.4): 0.6340608
• Log P: 2.0819016
• Molar Refractivity: 124.732 cm^3
• Polarizability: 37.88331 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -1.92
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 2