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

• ChemBase ID: 570889
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)n[nH]c(c1)Cn1c(ncc1)C(C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C)C(c1ccncn1)C
• InChI: InChI=1S/C18H23N7O/c1-12(2)17-20-7-8-25(17)10-14-9-16(23-22-14)18(26)24(4)13(3)15-5-6-19-11-21-15/h5-9,11-13H,10H2,1-4H3,(H,22,23)
• InChIKey: WLMMZZICGWCSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.495726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5670336
• LogD (pH = 7.4): 1.380212
• Log P: 1.5287386
• Molar Refractivity: 99.4775 cm^3
• Polarizability: 36.94236 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.2
• LOG S: -3.67
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5