N1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-N3-ethylpyrrolidine-1,3-dicarboxamide

• ChemBase ID: 772368
• Molecular Formular: C16H19ClN6O2
• Molecular Mass: 362.81406
• Monoisotopic Mass: 362.12580156
• SMILES: C(=O)(N1CC(C(=O)NCC)CC1)Nc1cc(c(n2ncnc2)cc1)Cl
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1ccc(c(c1)Cl)n1cncn1
• InChI: InChI=1S/C16H19ClN6O2/c1-2-19-15(24)11-5-6-22(8-11)16(25)21-12-3-4-14(13(17)7-12)23-10-18-9-20-23/h3-4,7,9-11H,2,5-6,8H2,1H3,(H,19,24)(H,21,25)
• InChIKey: AXZPTQYAAOWQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-N3-ethylpyrrolidine-1,3-dicarboxamide
• IUPAC Traditional name: N1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N3-ethylpyrrolidine-1,3-dicarboxamide
• Synonyms: N~1~-[3-chloro-4-(1H-1,2,4-triazol-1-yl)phenyl]-N~3~-ethylpyrrolidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039357
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88600206
• LogD (pH = 7.4): 0.8860959
• Log P: 0.8860972
• Molar Refractivity: 96.8261 cm^3
• Polarizability: 36.01411 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.41
• LOG S: -2.19
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4