1-ethyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 839854
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1ccccc1C)CC1CCCO1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-5-25-21(13-20(23-25)16(2)3)22(26)24(15-19-11-8-12-27-19)14-18-10-7-6-9-17(18)4/h6-7,9-10,13,16,19H,5,8,11-12,14-15H2,1-4H3
• InChIKey: WKJKIXXCSXBNKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-isopropyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isopropyl-N-(2-methylbenzyl)-N-(tetrahydro-2-furanylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.007215
• LogD (pH = 7.4): 4.0072823
• Log P: 4.007283
• Molar Refractivity: 120.1607 cm^3
• Polarizability: 41.390327 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -3.9
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7