N-[1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-3-carboxamide

• ChemBase ID: 401896
• Molecular Formular: C18H18N4O3S
• Molecular Mass: 370.42552
• Monoisotopic Mass: 370.10996146
• SMILES: n1(ncc(c1)NC(=O)c1cscc1)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)Cn1ncc(c1)NC(=O)c1ccsc1
• InChI: InChI=1S/C18H18N4O3S/c1-25-16-5-3-2-4-13(16)8-19-17(23)11-22-10-15(9-20-22)21-18(24)14-6-7-26-12-14/h2-7,9-10,12H,8,11H2,1H3,(H,19,23)(H,21,24)
• InChIKey: MIBIUVUYRSCKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]thiophene-3-carboxamide
• IUPAC Traditional name: N-[1-({[(2-methoxyphenyl)methyl]carbamoyl}methyl)pyrazol-4-yl]thiophene-3-carboxamide
• Synonyms: N-(1-{2-[(2-methoxybenzyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7349343
• LogD (pH = 7.4): 1.7349504
• Log P: 1.7349513
• Molar Refractivity: 111.48 cm^3
• Polarizability: 37.301685 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -4.28
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6