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

• ChemBase ID: 655289
• Molecular Formular: C17H23N7O
• Molecular Mass: 341.41082
• Monoisotopic Mass: 341.19640839
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)NCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C17H23N7O/c1-12(2)16-18-6-7-24(16)11-14-8-15(22-21-14)17(25)19-5-4-13-9-20-23(3)10-13/h6-10,12H,4-5,11H2,1-3H3,(H,19,25)(H,21,22)
• InChIKey: ZUFSQNPMTRMLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.649509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33307993
• LogD (pH = 7.4): 1.1329883
• Log P: 1.1741629
• Molar Refractivity: 107.6032 cm^3
• Polarizability: 35.467976 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.62
• LOG S: -5.41
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6