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

• ChemBase ID: 414475
• Molecular Formular: C20H22N4O3S2
• Molecular Mass: 430.54368
• Monoisotopic Mass: 430.11333258
• SMILES: n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)Cn1ncc(c1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C20H22N4O3S2/c1-27-17(18-8-5-9-28-18)11-21-19(25)13-24-12-15(10-22-24)23-20(26)14-29-16-6-3-2-4-7-16/h2-10,12,17H,11,13-14H2,1H3,(H,21,25)(H,23,26)
• InChIKey: HQZNNEACBMDVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.53743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1751196
• LogD (pH = 7.4): 2.1751068
• Log P: 2.175137
• Molar Refractivity: 127.2495 cm^3
• Polarizability: 44.045986 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.56
• LOG S: -5.23
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9