N-cyclopropyl-5-[1-(3-methylbutyl)-1H-pyrazol-4-yl]thiophene-2-carboxamide

• ChemBase ID: 440847
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c1(c2sc(C(=O)NC3CC3)cc2)cn(nc1)CCC(C)C
• Canonical SMILES: CC(CCn1ncc(c1)c1ccc(s1)C(=O)NC1CC1)C
• InChI: InChI=1S/C16H21N3OS/c1-11(2)7-8-19-10-12(9-17-19)14-5-6-15(21-14)16(20)18-13-3-4-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,18,20)
• InChIKey: DRIGDNKSJMSCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[1-(3-methylbutyl)-1H-pyrazol-4-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-[1-(3-methylbutyl)pyrazol-4-yl]thiophene-2-carboxamide
• Synonyms: N-cyclopropyl-5-[1-(3-methylbutyl)-1H-pyrazol-4-yl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.108676
• LogD (pH = 7.4): 3.1087172
• Log P: 3.1087177
• Molar Refractivity: 96.3801 cm^3
• Polarizability: 33.519157 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -4.04
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6