N-(cyclopropylmethyl)-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 490588
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(NCc1cn(nc1)C)c1ccc(C(=O)NCC2CC2)cc1
• Canonical SMILES: Cn1ncc(c1)CNS(=O)(=O)c1ccc(cc1)C(=O)NCC1CC1
• InChI: InChI=1S/C16H20N4O3S/c1-20-11-13(9-18-20)10-19-24(22,23)15-6-4-14(5-7-15)16(21)17-8-12-2-3-12/h4-7,9,11-12,19H,2-3,8,10H2,1H3,(H,17,21)
• InChIKey: MJLOZTNLWFHEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-4-{[(1-methyl-1H-pyrazol-4-yl)methyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-4-{[(1-methylpyrazol-4-yl)methyl]sulfamoyl}benzamide
• Synonyms: N-(cyclopropylmethyl)-4-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.884336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81008387
• LogD (pH = 7.4): 0.8089193
• Log P: 0.8101795
• Molar Refractivity: 102.5457 cm^3
• Polarizability: 35.124825 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -2.33
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6