3-(2-methoxyphenyl)-N-[1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide

• ChemBase ID: 377075
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C23H26N4O4/c1-30-20-9-5-3-7-17(20)11-12-22(28)26-19-14-25-27(15-19)16-23(29)24-13-18-8-4-6-10-21(18)31-2/h3-10,14-15H,11-13,16H2,1-2H3,(H,24,29)(H,26,28)
• InChIKey: VVMNKXSLYPZTDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)pyrazol-4-yl]propanamide
• Synonyms: N-(1-{2-[(2-methoxybenzyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.6
• LOG S: -5.09
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2

JChem

• Molar Refractivity: 129.4898 cm^3
• Polarizability: 44.822456 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 11.824475
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2215548
• LogD (pH = 7.4): 2.2215564
• Log P: 2.2215722