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

• ChemBase ID: 847652
• Molecular Formular: C13H16F3N5O
• Molecular Mass: 315.2942496
• Monoisotopic Mass: 315.13069482
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccnc1C(C)C)NCC(F)(F)F
• InChI: InChI=1S/C13H16F3N5O/c1-8(2)11-17-3-4-21(11)6-9-5-10(20-19-9)12(22)18-7-13(14,15)16/h3-5,8H,6-7H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: QTEYAXPLCINLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.610803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8472805
• LogD (pH = 7.4): 1.6455615
• Log P: 1.6816558
• Molar Refractivity: 74.7823 cm^3
• Polarizability: 26.753103 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -5.21
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4