methyl 5-(3-acetamidothiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 450575
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)c(NC(=O)C)ccs1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1sccc1NC(=O)C
• InChI: InChI=1S/C16H18N4O4S/c1-10(21)17-12-4-7-25-14(12)15(22)19-5-3-6-20-11(9-19)8-13(18-20)16(23)24-2/h4,7-8H,3,5-6,9H2,1-2H3,(H,17,21)
• InChIKey: NKFWYQOFKPHNKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-acetamidothiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(3-acetamidothiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-{[3-(acetylamino)-2-thienyl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.07487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2219261
• LogD (pH = 7.4): 1.2219176
• Log P: 1.2219263
• Molar Refractivity: 104.6259 cm^3
• Polarizability: 34.341637 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.74
• LOG S: -2.48
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 4