N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 688162
• Molecular Formular: C14H19N5O3S
• Molecular Mass: 337.39736
• Monoisotopic Mass: 337.12086049
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2[nH]ccc2)CCC1)C
• Canonical SMILES: O=C(c1ccc[nH]1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H19N5O3S/c1-23(21,22)18-6-3-7-19-12(10-18)8-11(17-19)9-16-14(20)13-4-2-5-15-13/h2,4-5,8,15H,3,6-7,9-10H2,1H3,(H,16,20)
• InChIKey: NNHFSRPKGCVNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1H-pyrrole-2-carboxamide
• Synonyms: N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2470099
• LogD (pH = 7.4): -1.2469822
• Log P: -1.2469817
• Molar Refractivity: 96.852 cm^3
• Polarizability: 32.999752 Å^3
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -2.9
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 3