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

• ChemBase ID: 438851
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26N4O3/c1-31-22-9-5-4-6-17(22)10-11-23(29)27-21-14-25-28(15-21)16-24(30)26-20-12-18-7-2-3-8-19(18)13-20/h2-9,14-15,20H,10-13,16H2,1H3,(H,26,30)(H,27,29)
• InChIKey: DUOGCNYZEMVDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 45.24918 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.8247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7675428
• LogD (pH = 7.4): 2.7675443
• Log P: 2.76756
• Molar Refractivity: 130.7614 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 2
• Log P: 2.79
• LOG S: -6.01