5-(3-methoxyphenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 439407
• Molecular Formular: C15H17N7O3
• Molecular Mass: 343.34058
• Monoisotopic Mass: 343.13928744
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H17N7O3/c1-9(14-19-21-22-20-14)16-15(23)13-6-10(17-18-13)8-25-12-5-3-4-11(7-12)24-2/h3-7,9H,8H2,1-2H3,(H,16,23)(H,17,18)(H,19,20,21,22)
• InChIKey: JNDLSZPNLRBUFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methoxyphenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3-methoxyphenoxy)methyl]-N-[1-(1H-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.04604
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.5508878
• LogD (pH = 7.4): -0.92349976
• Log P: 0.6889218
• Molar Refractivity: 91.4591 cm^3
• Polarizability: 33.065334 Å^3
• Polar Surface Area: 130.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.84
• LOG S: -2.3
• Polar Surface Area: 130.7 Å^2
• Rotatable Bonds: 7