N-(2-aminoethyl)-3-({[3-(1H-pyrazol-1-yl)phenyl]methyl}sulfamoyl)benzamide

• ChemBase ID: 570159
• Molecular Formular: C19H21N5O3S
• Molecular Mass: 399.46674
• Monoisotopic Mass: 399.13651056
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCN)ccc1)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: NCCNC(=O)c1cccc(c1)S(=O)(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H21N5O3S/c20-8-10-21-19(25)16-5-2-7-18(13-16)28(26,27)23-14-15-4-1-6-17(12-15)24-11-3-9-22-24/h1-7,9,11-13,23H,8,10,14,20H2,(H,21,25)
• InChIKey: UGENMFPKMOEGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-({[3-(1H-pyrazol-1-yl)phenyl]methyl}sulfamoyl)benzamide
• IUPAC Traditional name: N-(2-aminoethyl)-3-({[3-(pyrazol-1-yl)phenyl]methyl}sulfamoyl)benzamide
• Synonyms: N-(2-aminoethyl)-3-({[3-(1H-pyrazol-1-yl)benzyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.94767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.049085
• LogD (pH = 7.4): -0.8478738
• Log P: 0.53243846
• Molar Refractivity: 108.0118 cm^3
• Polarizability: 42.15582 Å^3
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.89
• LOG S: -2.87
• Polar Surface Area: 119.11 Å^2
• Rotatable Bonds: 7