N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 476838
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C19H23N5O2/c1-4-9-24-13(3)15(12(2)23-24)11-20-19(26)17-10-16(21-22-17)14-7-5-6-8-18(14)25/h5-8,10,25H,4,9,11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: BMOIQCXSCMQJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81444
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3617015
• LogD (pH = 7.4): 2.3475785
• Log P: 2.3638527
• Molar Refractivity: 112.8729 cm^3
• Polarizability: 38.73955 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -2.32
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6