N-[3-(methylamino)propyl]-4-{[2-(1H-pyrazol-4-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 841600
• Molecular Formular: C16H23N5O3S
• Molecular Mass: 365.45052
• Monoisotopic Mass: 365.15216062
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCCCNC)cc1)NCCc1c[nH]nc1
• Canonical SMILES: CNCCCNC(=O)c1ccc(cc1)S(=O)(=O)NCCc1cn[nH]c1
• InChI: InChI=1S/C16H23N5O3S/c1-17-8-2-9-18-16(22)14-3-5-15(6-4-14)25(23,24)21-10-7-13-11-19-20-12-13/h3-6,11-12,17,21H,2,7-10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: BNWHPMLWUSMUAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.744287
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.3369288
• LogD (pH = 7.4): -2.7724597
• Log P: -0.79457915
• Molar Refractivity: 97.7325 cm^3
• Polarizability: 37.450794 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.24
• LOG S: -3.38
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 9