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

• ChemBase ID: 537555
• Molecular Formular: C14H23N5O3S
• Molecular Mass: 341.42912
• Monoisotopic Mass: 341.15216062
• SMILES: S(=O)(=O)(C1CC1)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C1CC1)N(C)C
• InChI: InChI=1S/C14H23N5O3S/c1-17(2)14(20)18-6-3-7-19-12(10-18)8-11(16-19)9-15-23(21,22)13-4-5-13/h8,13,15H,3-7,9-10H2,1-2H3
• InChIKey: KVRACNYGNOJTAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.201944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2173269
• LogD (pH = 7.4): -1.2178987
• Log P: -1.2172918
• Molar Refractivity: 97.4741 cm^3
• Polarizability: 33.689056 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.91
• LOG S: -2.22
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3