5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[1-(thiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 574417
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)Cc1cccs1
• InChI: InChI=1S/C18H23N5OS/c1-12(2)17-19-6-7-23(17)11-14-10-16(22-21-14)18(24)20-13(3)9-15-5-4-8-25-15/h4-8,10,12-13H,9,11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: MKHZIDJCFQCNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[1-(thiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2-isopropylimidazol-1-yl)methyl]-N-[1-(thiophen-2-yl)propan-2-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-[1-methyl-2-(2-thienyl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.632439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2347767
• LogD (pH = 7.4): 3.0339272
• Log P: 3.0729043
• Molar Refractivity: 100.1189 cm^3
• Polarizability: 37.38272 Å^3
• Polar Surface Area: 75.6 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: 2.92
• LOG S: -5.84
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6