3-(2-chlorophenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-phenylpropanamide

• ChemBase ID: 582259
• Molecular Formular: C22H24ClN3O
• Molecular Mass: 381.89846
• Monoisotopic Mass: 381.16079008
• SMILES: c1(c(nn(c1)C)C)CN(C(=O)CC(c1c(Cl)cccc1)c1ccccc1)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(=O)CC(c1ccccc1Cl)c1ccccc1)C)C
• InChI: InChI=1S/C22H24ClN3O/c1-16-18(15-26(3)24-16)14-25(2)22(27)13-20(17-9-5-4-6-10-17)19-11-7-8-12-21(19)23/h4-12,15,20H,13-14H2,1-3H3
• InChIKey: KXBNXXNQNBDPDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-phenylpropanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-3-phenylpropanamide
• Synonyms: 3-(2-chlorophenyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0038376
• LogD (pH = 7.4): 4.0045347
• Log P: 4.0045433
• Molar Refractivity: 121.1381 cm^3
• Polarizability: 42.120453 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.55
• LOG S: -5.85
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6