N-cyclopropyl-3-({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}sulfamoyl)benzamide

• ChemBase ID: 628833
• Molecular Formular: C16H21N5O4S
• Molecular Mass: 379.43404
• Monoisotopic Mass: 379.13142518
• SMILES: S(=O)(=O)(NCc1n(cnn1)CCOC)c1cc(C(=O)NC2CC2)ccc1
• Canonical SMILES: COCCn1cnnc1CNS(=O)(=O)c1cccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C16H21N5O4S/c1-25-8-7-21-11-17-20-15(21)10-18-26(23,24)14-4-2-3-12(9-14)16(22)19-13-5-6-13/h2-4,9,11,13,18H,5-8,10H2,1H3,(H,19,22)
• InChIKey: HOJMKIVPIPTDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}sulfamoyl)benzamide
• IUPAC Traditional name: N-cyclopropyl-3-({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}sulfamoyl)benzamide
• Synonyms: N-cyclopropyl-3-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.859995
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7618773
• LogD (pH = 7.4): -0.763081
• Log P: -0.761748
• Molar Refractivity: 97.3497 cm^3
• Polarizability: 36.85737 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.3
• LOG S: -3.02
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 8