N-phenyl-5-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 673858
• Molecular Formular: C17H16N6O2S
• Molecular Mass: 368.41294
• Monoisotopic Mass: 368.10554478
• SMILES: c1(nn2c(c1)CN(C(=O)c1nnsc1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1csnn1)Nc1ccccc1
• InChI: InChI=1S/C17H16N6O2S/c24-16(18-12-5-2-1-3-6-12)14-9-13-10-22(7-4-8-23(13)20-14)17(25)15-11-26-21-19-15/h1-3,5-6,9,11H,4,7-8,10H2,(H,18,24)
• InChIKey: BYTUDYGEPJWWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-(1,2,3-thiadiazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-(1,2,3-thiadiazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-phenyl-5-(1,2,3-thiadiazol-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.552844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6843297
• LogD (pH = 7.4): 1.6843275
• Log P: 1.6843305
• Molar Refractivity: 110.3072 cm^3
• Polarizability: 35.85629 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -3.31
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 3