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

• ChemBase ID: 557757
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1ccccc1C)CC1CCCO1)C
• InChI: InChI=1S/C21H29N3O2/c1-4-8-18-13-20(23(3)22-18)21(25)24(15-19-11-7-12-26-19)14-17-10-6-5-9-16(17)2/h5-6,9-10,13,19H,4,7-8,11-12,14-15H2,1-3H3
• InChIKey: DWKJSZNJVRTDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-5-propylpyrazole-3-carboxamide
• Synonyms: 1-methyl-N-(2-methylbenzyl)-3-propyl-N-(tetrahydrofuran-2-ylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 2.0
• LOG S: -3.5

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5519693
• LogD (pH = 7.4): 3.5520566
• Log P: 3.5520577
• Molar Refractivity: 115.4386 cm^3
• Polarizability: 39.5492 Å^3
• Polar Surface Area: 47.36 Å^2