5-acetyl-N-methyl-N-[2-(phenylsulfanyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 833044
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(CCSc1ccccc1)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(CCSc1ccccc1)C
• InChI: InChI=1S/C19H24N4O2S/c1-15(24)22-9-6-10-23-16(14-22)13-18(20-23)19(25)21(2)11-12-26-17-7-4-3-5-8-17/h3-5,7-8,13H,6,9-12,14H2,1-2H3
• InChIKey: DOFRSRKVLHAVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-methyl-N-[2-(phenylsulfanyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-methyl-N-[2-(phenylsulfanyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-methyl-N-[2-(phenylthio)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2319273
• LogD (pH = 7.4): 1.2319282
• Log P: 1.2319282
• Molar Refractivity: 116.1001 cm^3
• Polarizability: 39.67591 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.38
• LOG S: -2.24
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5