1-ethyl-N-(2-phenylethyl)-3-(propan-2-yl)-N-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 704168
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(CCc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(nn1CC)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H29N3O/c1-5-13-22(14-12-17-10-8-7-9-11-17)20(24)19-15-18(16(3)4)21-23(19)6-2/h7-11,15-16H,5-6,12-14H2,1-4H3
• InChIKey: HOVKCCNLMMEHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(2-phenylethyl)-3-(propan-2-yl)-N-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-isopropyl-N-(2-phenylethyl)-N-propylpyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isopropyl-N-(2-phenylethyl)-N-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.243195
• LogD (pH = 7.4): 4.2432632
• Log P: 4.243264
• Molar Refractivity: 110.8924 cm^3
• Polarizability: 37.829704 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.31
• LOG S: -4.42
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 8