N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 404582
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(C(=O)N(Cc2cc(OCC)ccc2)CCO)c(n2nccc2)cccc1
• Canonical SMILES: OCCN(C(=O)c1ccccc1n1cccn1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C21H23N3O3/c1-2-27-18-8-5-7-17(15-18)16-23(13-14-25)21(26)19-9-3-4-10-20(19)24-12-6-11-22-24/h3-12,15,25H,2,13-14,16H2,1H3
• InChIKey: CRESUIFDIGZMOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]-N-(2-hydroxyethyl)-2-(pyrazol-1-yl)benzamide
• Synonyms: N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)-2-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5905082
• LogD (pH = 7.4): 2.5905638
• Log P: 2.5905645
• Molar Refractivity: 105.4082 cm^3
• Polarizability: 40.335224 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.69
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 8