N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 616934
• Molecular Formular: C20H21ClN4O
• Molecular Mass: 368.85994
• Monoisotopic Mass: 368.14038899
• SMILES: c1(C(=O)N(Cc2ccncc2)CCc2ccc(Cl)cc2)c(nn(c1)C)C
• Canonical SMILES: Clc1ccc(cc1)CCN(C(=O)c1cn(nc1C)C)Cc1ccncc1
• InChI: InChI=1S/C20H21ClN4O/c1-15-19(14-24(2)23-15)20(26)25(13-17-7-10-22-11-8-17)12-9-16-3-5-18(21)6-4-16/h3-8,10-11,14H,9,12-13H2,1-2H3
• InChIKey: AZIVQBHLZVNCBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-1,3-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8447032
• LogD (pH = 7.4): 2.9528267
• Log P: 2.9544482
• Molar Refractivity: 115.0528 cm^3
• Polarizability: 39.171978 Å^3
• Polar Surface Area: 51.02 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: 2.37
• LOG S: -2.61
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6