N-[2-ethoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 698682
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1OCC)c1c(C2CNCC2)cccc1
• Canonical SMILES: CCOc1ccc(cc1NC(=O)c1ccccc1C1CCNC1)n1cnnc1
• InChI: InChI=1S/C21H23N5O2/c1-2-28-20-8-7-16(26-13-23-24-14-26)11-19(20)25-21(27)18-6-4-3-5-17(18)15-9-10-22-12-15/h3-8,11,13-15,22H,2,9-10,12H2,1H3,(H,25,27)
• InChIKey: FFOGNMBFPMQENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-ethoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[2-ethoxy-5-(1,2,4-triazol-4-yl)phenyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[2-ethoxy-5-(4H-1,2,4-triazol-4-yl)phenyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00942
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4291494
• LogD (pH = 7.4): -1.0569203
• Log P: 1.8054302
• Molar Refractivity: 121.7109 cm^3
• Polarizability: 41.583084 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -3.33
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6