N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 572225
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: C(=O)(C(NC(=O)c1sccc1)(C)C)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C(NC(=O)c1cccs1)(C)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-16(2,17-14(21)13-6-5-7-24-13)15(22)20(3)9-11-8-12(10-23-4)19-18-11/h5-8H,9-10H2,1-4H3,(H,17,21)(H,18,19)
• InChIKey: KLIFPVAOQQEMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N,2-dimethyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-{2-[{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.774811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98623526
• LogD (pH = 7.4): 0.986255
• Log P: 0.98627335
• Molar Refractivity: 93.0528 cm^3
• Polarizability: 34.938244 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.47
• LOG S: -2.16
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7