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

• ChemBase ID: 765699
• Molecular Formular: C15H27N5O3S
• Molecular Mass: 357.47158
• Monoisotopic Mass: 357.18346075
• SMILES: c12n(nc(c1)CNS(=O)(=O)CCCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCCS(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C15H27N5O3S/c1-4-5-9-24(22,23)16-11-13-10-14-12-19(15(21)18(2)3)7-6-8-20(14)17-13/h10,16H,4-9,11-12H2,1-3H3
• InChIKey: YGJCBSILTICSFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.919586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5111887
• LogD (pH = 7.4): -0.51230806
• Log P: -0.51114655
• Molar Refractivity: 104.0127 cm^3
• Polarizability: 36.22975 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.32
• LOG S: -3.39
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5