N-[1-({[2-methoxy-2-(thiophen-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase ID: 511792
• Molecular Formular: C21H24N4O4S
• Molecular Mass: 428.50466
• Monoisotopic Mass: 428.15182627
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C21H24N4O4S/c1-28-18(19-8-5-11-30-19)13-22-21(27)15-25-14-16(12-23-25)24-20(26)9-10-29-17-6-3-2-4-7-17/h2-8,11-12,14,18H,9-10,13,15H2,1H3,(H,22,27)(H,24,26)
• InChIKey: OSASLDCRTCFAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[2-methoxy-2-(thiophen-2-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[1-({[2-methoxy-2-(thiophen-2-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• Synonyms: N-[1-(2-{[2-methoxy-2-(2-thienyl)ethyl]amino}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9375781
• LogD (pH = 7.4): 1.9375776
• Log P: 1.9375954
• Molar Refractivity: 125.5056 cm^3
• Polarizability: 43.536247 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.4
• LOG S: -4.96
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10