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

• ChemBase ID: 604642
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)NC(c1c2c(ccc1)cccc2)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)NC(c1cccc2c1cccc2)C
• InChI: InChI=1S/C27H28N4O3/c1-19(23-12-7-10-20-8-3-5-11-24(20)23)29-27(33)18-31-17-22(16-28-31)30-26(32)15-14-21-9-4-6-13-25(21)34-2/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,29,33)(H,30,32)
• InChIKey: SNLICVARNCZJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.821244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7852778
• LogD (pH = 7.4): 3.7852793
• Log P: 3.785295
• Molar Refractivity: 143.8956 cm^3
• Polarizability: 51.647007 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: 4.17
• LOG S: -6.71
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8