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

• ChemBase ID: 660025
• Molecular Formular: C17H19N5S
• Molecular Mass: 325.43126
• Monoisotopic Mass: 325.13611663
• SMILES: c1(c2n(c3cc(SC)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CSc1cccc(c1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H19N5S/c1-23-15-5-2-4-13(10-15)21-9-7-19-17(21)16-11-14-12-18-6-3-8-22(14)20-16/h2,4-5,7,9-11,18H,3,6,8,12H2,1H3
• InChIKey: UJXGALSKRNMXCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4680184
• LogD (pH = 7.4): 1.1220604
• Log P: 2.569893
• Molar Refractivity: 126.4202 cm^3
• Polarizability: 37.48868 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -2.44
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 3