3-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 347155
• Molecular Formular: C14H19N3OS
• Molecular Mass: 277.38516
• Monoisotopic Mass: 277.12488324
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)[nH]nc(c1)C
• Canonical SMILES: CC(CN(C(=O)c1[nH]nc(c1)C)Cc1cscc1)C
• InChI: InChI=1S/C14H19N3OS/c1-10(2)7-17(8-12-4-5-19-9-12)14(18)13-6-11(3)15-16-13/h4-6,9-10H,7-8H2,1-3H3,(H,15,16)
• InChIKey: YUNPWWSMTRGPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-isobutyl-3-methyl-N-(3-thienylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.842357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3758292
• LogD (pH = 7.4): 2.3744826
• Log P: 2.3760118
• Molar Refractivity: 78.5488 cm^3
• Polarizability: 29.199848 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.13
• LOG S: -3.9
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5