4-{[2-(methanesulfonamidomethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzoic acid

• ChemBase ID: 725066
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: c12n(nc(c1)CNS(=O)(=O)C)CCCN(C2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)C
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)18-10-15-9-16-12-20(7-2-8-21(16)19-15)11-13-3-5-14(6-4-13)17(22)23/h3-6,9,18H,2,7-8,10-12H2,1H3,(H,22,23)
• InChIKey: VMNXIISHDNIRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(methanesulfonamidomethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[2-(methanesulfonamidomethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}benzoic acid
• Synonyms: 4-{[2-{[(methylsulfonyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0129423
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6225321
• LogD (pH = 7.4): -2.7984543
• Log P: -2.6214373
• Molar Refractivity: 109.1428 cm^3
• Polarizability: 38.028313 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.18
• LOG S: -3.12
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5