3-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 427164
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCc1ncnn1C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ncnn1C)NC1CNCC1
• InChI: InChI=1S/C16H22N6O3S/c1-22-15(18-11-19-22)6-8-20-26(24,25)14-4-2-3-12(9-14)16(23)21-13-5-7-17-10-13/h2-4,9,11,13,17,20H,5-8,10H2,1H3,(H,21,23)
• InChIKey: GDEAYVNDCIDJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: 3-{[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• Synonyms: 3-({[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.769869
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.9933805
• LogD (pH = 7.4): -3.5056338
• Log P: -1.5259638
• Molar Refractivity: 109.0952 cm^3
• Polarizability: 37.642563 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.69
• LOG S: -2.68
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 6