N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase ID: 430312
• Molecular Formular: C29H30N4O3
• Molecular Mass: 482.5735
• Monoisotopic Mass: 482.23179084
• SMILES: n1(ncc(c1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc2c(cc1)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C29H30N4O3/c1-36-26-9-5-4-8-25(26)33-20-22(19-31-33)18-30-27(34)12-14-29(15-13-28(35)32-29)17-21-10-11-23-6-2-3-7-24(23)16-21/h2-11,16,19-20H,12-15,17-18H2,1H3,(H,30,34)(H,32,35)
• InChIKey: AUXPTADMGBFXPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC Traditional name: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• Synonyms: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4795187
• LogD (pH = 7.4): 3.4795482
• Log P: 3.4795487
• Molar Refractivity: 139.3309 cm^3
• Polarizability: 55.30373 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.08
• LOG S: -5.14
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8