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

• ChemBase ID: 764397
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)CCOC)[nH]nc(c1)CCC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)CCC)Cc1ccccc1C
• InChI: InChI=1S/C18H25N3O2/c1-4-7-16-12-17(20-19-16)18(22)21(10-11-23-3)13-15-9-6-5-8-14(15)2/h5-6,8-9,12H,4,7,10-11,13H2,1-3H3,(H,19,20)
• InChIKey: MFSIZFDRIYSGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.761828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9626732
• LogD (pH = 7.4): 2.960978
• Log P: 2.962817
• Molar Refractivity: 93.0114 cm^3
• Polarizability: 34.83416 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -4.46
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8