3-(2-chlorophenyl)-3-phenyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide

• ChemBase ID: 584698
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: n1cnn(c1)CCCNC(=O)CC(c1c(Cl)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1ccccc1)NCCCn1cncn1
• InChI: InChI=1S/C20H21ClN4O/c21-19-10-5-4-9-17(19)18(16-7-2-1-3-8-16)13-20(26)23-11-6-12-25-15-22-14-24-25/h1-5,7-10,14-15,18H,6,11-13H2,(H,23,26)
• InChIKey: YTYNLTDUDLPTKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-phenyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-phenyl-N-[3-(1,2,4-triazol-1-yl)propyl]propanamide
• Synonyms: 3-(2-chlorophenyl)-3-phenyl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.09994
• LogD (pH = 7.4): 3.1001818
• Log P: 3.100185
• Molar Refractivity: 115.1658 cm^3
• Polarizability: 39.561886 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -4.16
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8