N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(4-methoxyphenoxy)benzamide

• ChemBase ID: 748120
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n1[nH]c(cc1CNC(=O)c1ccc(Oc2ccc(cc2)OC)cc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc(cc1)Oc1ccc(cc1)OC
• InChI: InChI=1S/C20H21N3O4/c1-25-13-16-11-15(22-23-16)12-21-20(24)14-3-5-18(6-4-14)27-19-9-7-17(26-2)8-10-19/h3-11H,12-13H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: QETFWSGTSIDXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(4-methoxyphenoxy)benzamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(4-methoxyphenoxy)benzamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-(4-methoxyphenoxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2960463
• LogD (pH = 7.4): 2.2960668
• Log P: 2.296085
• Molar Refractivity: 101.9595 cm^3
• Polarizability: 38.627052 Å^3
• Polar Surface Area: 85.47 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: 2.72
• LOG S: -4.2
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 8