N-(1-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase ID: 426251
• Molecular Formular: C25H27ClN4O3
• Molecular Mass: 466.95988
• Monoisotopic Mass: 466.17716842
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C25H27ClN4O3/c1-33-23-9-5-2-6-18(23)10-11-24(31)28-20-14-27-30(16-20)17-25(32)29-13-12-19(15-29)21-7-3-4-8-22(21)26/h2-9,14,16,19H,10-13,15,17H2,1H3,(H,28,31)
• InChIKey: NHUYATXAYTZBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: N-(1-{2-[3-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide
• Synonyms: N-(1-{2-[3-(2-chlorophenyl)-1-pyrrolidinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.825082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.387048
• LogD (pH = 7.4): 3.3870494
• Log P: 3.3870652
• Molar Refractivity: 140.2231 cm^3
• Polarizability: 48.972435 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.86
• LOG S: -6.58
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7