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

• ChemBase ID: 474133
• Molecular Formular: C18H23ClN4OS
• Molecular Mass: 378.91942
• Monoisotopic Mass: 378.12811006
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCSc1ccc(Cl)cc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4OS/c19-14-2-5-17(6-3-14)25-11-9-21-18(24)7-4-15-12-16-13-20-8-1-10-23(16)22-15/h2-3,5-6,12,20H,1,4,7-11,13H2,(H,21,24)
• InChIKey: VKVPVHKILVMTLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.98068184
• LogD (pH = 7.4): 0.64074415
• Log P: 1.9151542
• Molar Refractivity: 115.0429 cm^3
• Polarizability: 40.137867 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.73
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7