N-cyclopropyl-3-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 378223
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CC2)ccc1)NCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1c(C)n[nH]c1C)NC1CC1
• InChI: InChI=1S/C17H22N4O3S/c1-11-16(12(2)21-20-11)8-9-18-25(23,24)15-5-3-4-13(10-15)17(22)19-14-6-7-14/h3-5,10,14,18H,6-9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: AJPBSPWZSZCCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-cyclopropyl-3-{[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-cyclopropyl-3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882938
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9876754
• LogD (pH = 7.4): 0.9897773
• Log P: 0.9910834
• Molar Refractivity: 97.0951 cm^3
• Polarizability: 36.882954 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.59
• LOG S: -3.2
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6