N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 360350
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: n1(ncc(c1)CNC(=O)CC1N(Cc2ccc(cc2)C)CCNC1=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C25H29N5O3/c1-18-7-9-19(10-8-18)16-29-12-11-26-25(32)22(29)13-24(31)27-14-20-15-28-30(17-20)21-5-3-4-6-23(21)33-2/h3-10,15,17,22H,11-14,16H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: FCDLMUSLTAZVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031051
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0675974
• LogD (pH = 7.4): 2.0909414
• Log P: 2.147562
• Molar Refractivity: 127.1621 cm^3
• Polarizability: 49.22654 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.62
• LOG S: -3.5
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7