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

• ChemBase ID: 517598
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc2scnc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H19N5OS/c23-17(20-12-2-4-15-16(9-12)24-11-19-15)5-3-13-8-14-10-18-6-1-7-22(14)21-13/h2,4,8-9,11,18H,1,3,5-7,10H2,(H,20,23)
• InChIKey: YBMQPCXJHHEGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-6-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-(1,3-benzothiazol-6-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-1,3-benzothiazol-6-yl-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5973607
• LogD (pH = 7.4): 0.024239222
• Log P: 1.2986513
• Molar Refractivity: 105.8161 cm^3
• Polarizability: 36.821373 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.55
• LOG S: -2.16
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4