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

• ChemBase ID: 331557
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C20H26N6O/c1-13(2)19-22-8-9-26(19)12-16-11-18(25-24-16)20(27)23-15(4)10-17-14(3)6-5-7-21-17/h5-9,11,13,15H,10,12H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: PWPUCODILGVGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.632341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5181875
• LogD (pH = 7.4): 2.4447677
• Log P: 2.4851725
• Molar Refractivity: 105.4251 cm^3
• Polarizability: 39.58133 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.0
• LOG S: -5.67
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6