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

• ChemBase ID: 525570
• Molecular Formular: C19H19ClN4O3
• Molecular Mass: 386.83216
• Monoisotopic Mass: 386.11456817
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCc1ncccc1
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C19H19ClN4O3/c1-26-15-5-6-18(16(20)11-15)27-12-14-10-17(24-23-14)19(25)22-9-7-13-4-2-3-8-21-13/h2-6,8,10-11H,7,9,12H2,1H3,(H,22,25)(H,23,24)
• InChIKey: OHDWTNRPLFBLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.11398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4519665
• LogD (pH = 7.4): 2.4873781
• Log P: 2.4960582
• Molar Refractivity: 102.2027 cm^3
• Polarizability: 38.916687 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.26
• LOG S: -1.8
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8