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

• ChemBase ID: 334802
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCc1ccncc1)CSc1ccccc1
• InChI: InChI=1S/C20H21N5O2S/c26-19(22-11-8-16-6-9-21-10-7-16)14-25-13-17(12-23-25)24-20(27)15-28-18-4-2-1-3-5-18/h1-7,9-10,12-13H,8,11,14-15H2,(H,22,26)(H,24,27)
• InChIKey: GSNZSINEWMVKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.537461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2041405
• LogD (pH = 7.4): 1.3186865
• Log P: 1.3204529
• Molar Refractivity: 122.244 cm^3
• Polarizability: 41.930992 Å^3
• Polar Surface Area: 88.91 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: 1.47
• LOG S: -4.81
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 9