N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-sulfamoylbenzamide

• ChemBase ID: 680694
• Molecular Formular: C18H18N4O4S
• Molecular Mass: 386.42492
• Monoisotopic Mass: 386.10487608
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2c(n[nH]c2)c2ccc(cc2)OC)cc1)N
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H18N4O4S/c1-26-15-6-2-12(3-7-15)17-14(11-21-22-17)10-20-18(23)13-4-8-16(9-5-13)27(19,24)25/h2-9,11H,10H2,1H3,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: SKRXTPJEZMKOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-sulfamoylbenzamide
• IUPAC Traditional name: N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.949494
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5575101
• LogD (pH = 7.4): 1.5565689
• Log P: 1.5576545
• Molar Refractivity: 101.7184 cm^3
• Polarizability: 40.146137 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.39
• LOG S: -3.2
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 6