1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azocane

• ChemBase ID: 728666
• Molecular Formular: C19H24ClN3O3
• Molecular Mass: 377.86516
• Monoisotopic Mass: 377.15061932
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H24ClN3O3/c1-25-15-7-8-18(16(20)12-15)26-13-14-11-17(22-21-14)19(24)23-9-5-3-2-4-6-10-23/h7-8,11-12H,2-6,9-10,13H2,1H3,(H,21,22)
• InChIKey: PDTMTLADSAYYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azocane
• IUPAC Traditional name: 1-[5-(2-chloro-4-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azocane
• Synonyms: 1-({5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)azocane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.084101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6339402
• LogD (pH = 7.4): 3.6330764
• Log P: 3.6339524
• Molar Refractivity: 101.8105 cm^3
• Polarizability: 38.694748 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -4.76
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4