N-[1-({[2-(1H-indol-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide

• ChemBase ID: 424080
• Molecular Formular: C23H23N5O2S
• Molecular Mass: 433.52602
• Monoisotopic Mass: 433.157246
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCn1ccc2c1cccc2)CSc1ccccc1
• InChI: InChI=1S/C23H23N5O2S/c29-22(24-11-13-27-12-10-18-6-4-5-9-21(18)27)16-28-15-19(14-25-28)26-23(30)17-31-20-7-2-1-3-8-20/h1-10,12,14-15H,11,13,16-17H2,(H,24,29)(H,26,30)
• InChIKey: KEBBTSCBANRSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[2-(1H-indol-1-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• IUPAC Traditional name: N-[1-({[2-(indol-1-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
• Synonyms: N-[1-(2-{[2-(1H-indol-1-yl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.5376625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6491325
• LogD (pH = 7.4): 2.6491199
• Log P: 2.6491501
• Molar Refractivity: 135.1055 cm^3
• Polarizability: 48.028893 Å^3
• Polar Surface Area: 80.95 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: 3.65
• LOG S: -6.22
• Polar Surface Area: 80.95 Å^2
• Rotatable Bonds: 9