N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(propan-2-ylsulfanyl)acetamide

• ChemBase ID: 566268
• Molecular Formular: C19H32N4OS
• Molecular Mass: 364.54858
• Monoisotopic Mass: 364.22968266
• SMILES: c12n(nc(c1)CNC(=O)CSC(C)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C1CCCCC1)CSC(C)C
• InChI: InChI=1S/C19H32N4OS/c1-15(2)25-14-19(24)20-12-16-11-18-13-22(9-6-10-23(18)21-16)17-7-4-3-5-8-17/h11,15,17H,3-10,12-14H2,1-2H3,(H,20,24)
• InChIKey: OKMKLVITZAWYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(propan-2-ylsulfanyl)acetamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(isopropylsulfanyl)acetamide
• Synonyms: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(isopropylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43113476
• LogD (pH = 7.4): 1.3421004
• Log P: 2.1556976
• Molar Refractivity: 116.4332 cm^3
• Polarizability: 40.85634 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.84
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6