N-[(3-chlorophenyl)methyl]-N-propyl-3-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 859888
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: C(=O)(CC(n1nccc1)C)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)CC(n1cccn1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H22ClN3O/c1-3-9-20(13-15-6-4-7-16(18)12-15)17(22)11-14(2)21-10-5-8-19-21/h4-8,10,12,14H,3,9,11,13H2,1-2H3
• InChIKey: MZDCYTOAKUIWAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-N-propyl-3-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-N-propyl-3-(pyrazol-1-yl)butanamide
• Synonyms: N-(3-chlorobenzyl)-N-propyl-3-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3808084
• LogD (pH = 7.4): 3.380933
• Log P: 3.3809347
• Molar Refractivity: 100.4698 cm^3
• Polarizability: 34.530403 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.69
• LOG S: -4.68
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7