2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase ID: 534621
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1c(n[nH]c1)c1sccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C17H21N5OS/c1-11(2)16-18-6-7-22(16)12(3)17(23)19-9-13-10-20-21-15(13)14-5-4-8-24-14/h4-8,10-12H,9H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: BFJKNDPNNINDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.865831
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7966763
• LogD (pH = 7.4): 2.614775
• Log P: 2.7474005
• Molar Refractivity: 94.8031 cm^3
• Polarizability: 37.17672 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -3.15