5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 468828
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CNC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C21H27N5O/c1-13(2)20-22-6-7-26(20)12-17-10-19(25-24-17)21(27)23-11-18-15(4)8-14(3)9-16(18)5/h6-10,13H,11-12H2,1-5H3,(H,23,27)(H,24,25)
• InChIKey: NKGNGTPEXAEXTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(2-isopropylimidazol-1-yl)methyl]-N-[(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-N-(mesitylmethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.626599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1569228
• LogD (pH = 7.4): 3.9558427
• Log P: 3.9940526
• Molar Refractivity: 109.0684 cm^3
• Polarizability: 40.318195 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: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.74
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6