N-[(5-chloro-2-propoxyphenyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 331540
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: n1(c(nnc1)CCC(=O)NCc1c(ccc(c1)Cl)OCCC)C
• Canonical SMILES: CCCOc1ccc(cc1CNC(=O)CCc1nncn1C)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-3-8-23-14-5-4-13(17)9-12(14)10-18-16(22)7-6-15-20-19-11-21(15)2/h4-5,9,11H,3,6-8,10H2,1-2H3,(H,18,22)
• InChIKey: GYGHOKIMRUDENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-propoxyphenyl)methyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: N-[(5-chloro-2-propoxyphenyl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-(5-chloro-2-propoxybenzyl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5154915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5326641
• LogD (pH = 7.4): 1.5328358
• Log P: 1.532838
• Molar Refractivity: 91.3318 cm^3
• Polarizability: 34.28807 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.27
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8