3-(4-chlorophenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylpropanamide

• ChemBase ID: 391784
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: n1c(n(nc1)C)CCNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCCc1ncnn1C
• InChI: InChI=1S/C20H21ClN4O/c1-25-19(23-14-24-25)11-12-22-20(26)13-18(15-5-3-2-4-6-15)16-7-9-17(21)10-8-16/h2-10,14,18H,11-13H2,1H3,(H,22,26)
• InChIKey: OBGKSCLYFKKUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(4-chlorophenyl)-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-phenylpropanamide
• Synonyms: 3-(4-chlorophenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.856774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2730541
• LogD (pH = 7.4): 3.2731555
• Log P: 3.2731566
• Molar Refractivity: 114.8504 cm^3
• Polarizability: 39.47759 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.19