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

• ChemBase ID: 754577
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: n1nccn1CCCNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCCn1nncc1
• InChI: InChI=1S/C20H21ClN4O/c21-18-9-4-8-17(14-18)19(16-6-2-1-3-7-16)15-20(26)22-10-5-12-25-13-11-23-24-25/h1-4,6-9,11,13-14,19H,5,10,12,15H2,(H,22,26)
• InChIKey: JDUYTUCPJZKBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.911124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.405821
• LogD (pH = 7.4): 3.4058287
• Log P: 3.4058287
• Molar Refractivity: 114.3487 cm^3
• Polarizability: 39.563385 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: 3.13
• LOG S: -4.56
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8