5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 521732
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCCC1OCCCC1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCCC1CCCCO1
• InChI: InChI=1S/C17H25N5O2/c1-12-9-13(2)22(21-12)11-14-10-16(20-19-14)17(23)18-7-6-15-5-3-4-8-24-15/h9-10,15H,3-8,11H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: SABGDNPONDWNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(oxan-2-yl)ethyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.253511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.060545
• LogD (pH = 7.4): 1.0084854
• Log P: 1.0639797
• Molar Refractivity: 104.2043 cm^3
• Polarizability: 34.551968 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -5.75
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6