N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 477040
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1c(n(nc1)CC)C)C
• Canonical SMILES: CCn1ncc(c1C)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-4-24-14(2)15(11-20-24)12-23(3)19(25)18-10-16(21-22-18)13-26-17-8-6-5-7-9-17/h5-11H,4,12-13H2,1-3H3,(H,21,22)
• InChIKey: DPCRBAKGWOZSLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.62
• LOG S: -2.31
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.1565416
• LogD (pH = 7.4): 2.1558962
• Log P: 2.156778
• Molar Refractivity: 112.6128 cm^3
• Polarizability: 37.54456 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.082572
• H Acceptors: 4