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

• ChemBase ID: 317537
• Molecular Formular: C24H26N4O3S
• Molecular Mass: 450.55324
• Monoisotopic Mass: 450.17256171
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)CSc2ccccc2)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C24H26N4O3S/c1-31-20-8-5-7-18(13-20)22-11-6-12-28(22)24(30)16-27-15-19(14-25-27)26-23(29)17-32-21-9-3-2-4-10-21/h2-5,7-10,13-15,22H,6,11-12,16-17H2,1H3,(H,26,29)
• InChIKey: SEJXYQFAPFMFDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.537801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.781016
• LogD (pH = 7.4): 2.7810032
• Log P: 2.7810335
• Molar Refractivity: 138.217 cm^3
• Polarizability: 48.297543 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: 3.13
• LOG S: -5.73
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7