1-benzyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 397713
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: Oc1cc(CCNC(=O)c2cnn(c2)Cc2ccccc2)nc(n1)C
• InChI: InChI=1S/C18H19N5O2/c1-13-21-16(9-17(24)22-13)7-8-19-18(25)15-10-20-23(12-15)11-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,19,25)(H,21,22,24)
• InChIKey: OEUGEQYKGZBJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-benzyl-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.0591817
• LogD (pH = 7.4): 2.0591953
• Log P: 2.0592062
• Molar Refractivity: 105.922 cm^3
• Polarizability: 35.202797 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.99181
• H Acceptors: 5
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.07
• LOG S: -3.43
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2