N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-sulfamoylbenzamide

• ChemBase ID: 574884
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2nn3c(c2)CNCCC3)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H19N5O3S/c16-24(22,23)14-4-2-11(3-5-14)15(21)18-9-12-8-13-10-17-6-1-7-20(13)19-12/h2-5,8,17H,1,6-7,9-10H2,(H,18,21)(H2,16,22,23)
• InChIKey: VBNGLFFAHZBYCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-sulfamoylbenzamide
• IUPAC Traditional name: N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.969718
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6304188
• LogD (pH = 7.4): -2.002246
• Log P: -0.94110143
• Molar Refractivity: 101.2067 cm^3
• Polarizability: 34.82079 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.96
• LOG S: -2.24
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 4