N,N-dimethyl-2-(pyridine-3-sulfonamidomethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 482643
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(c1cnccc1)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cccnc1)N(C)C
• InChI: InChI=1S/C16H22N6O3S/c1-20(2)16(23)21-7-4-8-22-14(12-21)9-13(19-22)10-18-26(24,25)15-5-3-6-17-11-15/h3,5-6,9,11,18H,4,7-8,10,12H2,1-2H3
• InChIKey: ZTRFDJWGNUYRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-(pyridine-3-sulfonamidomethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-(pyridine-3-sulfonamidomethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N,N-dimethyl-2-{[(pyridin-3-ylsulfonyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.44755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0904672
• LogD (pH = 7.4): -1.0938132
• Log P: -1.0903811
• Molar Refractivity: 108.0074 cm^3
• Polarizability: 37.537678 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -2.88
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 3