[4-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}sulfamoyl)phenyl]urea

• ChemBase ID: 486875
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: S(=O)(=O)(NCc1nn2c(c1)CNCCC2)c1ccc(NC(=O)N)cc1
• Canonical SMILES: NC(=O)Nc1ccc(cc1)S(=O)(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C15H20N6O3S/c16-15(22)19-11-2-4-14(5-3-11)25(23,24)18-9-12-8-13-10-17-6-1-7-21(13)20-12/h2-5,8,17-18H,1,6-7,9-10H2,(H3,16,19,22)
• InChIKey: VSJCZHGMGSRUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}sulfamoyl)phenyl]urea
• IUPAC Traditional name: 4-({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}sulfamoyl)phenylurea
• Synonyms: 4-[(aminocarbonyl)amino]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.190351
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.576657
• LogD (pH = 7.4): -1.9479293
• Log P: -0.8718263
• Molar Refractivity: 105.668 cm^3
• Polarizability: 36.172478 Å^3
• Polar Surface Area: 131.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.46
• LOG S: -2.77
• Polar Surface Area: 131.14 Å^2
• Rotatable Bonds: 4