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

• ChemBase ID: 442761
• Molecular Formular: C15H16ClN7O3
• Molecular Mass: 377.78564
• Monoisotopic Mass: 377.10031509
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C15H16ClN7O3/c1-8(14-20-22-23-21-14)17-15(24)12-5-9(18-19-12)7-26-13-4-3-10(25-2)6-11(13)16/h3-6,8H,7H2,1-2H3,(H,17,24)(H,18,19)(H,20,21,22,23)
• InChIKey: AVOKAUWQXBCYPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-chloro-4-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): 0.05315684
• LogD (pH = 7.4): -0.31945553
• Log P: 1.2929665
• Molar Refractivity: 96.2639 cm^3
• Polarizability: 35.02834 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: 0.1
• LOG S: -3.35
• Polar Surface Area: 130.7 Å^2
• Rotatable Bonds: 7