N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 380292
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1n[nH]c(c1)COC
• InChI: InChI=1S/C13H19N5O2/c1-3-4-9-6-12(18-15-9)13(19)14-7-10-5-11(8-20-2)17-16-10/h5-6H,3-4,7-8H2,1-2H3,(H,14,19)(H,15,18)(H,16,17)
• InChIKey: MWLJOIKLVPXLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 3
• Log P: -0.12
• LOG S: -2.43

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.787511
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.45394322
• LogD (pH = 7.4): 0.45239443
• Log P: 0.45412883
• Molar Refractivity: 76.6398 cm^3
• Polarizability: 28.084436 Å^3
• Polar Surface Area: 95.69 Å^2