3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-hydroxycyclohexyl)methyl]benzamide

• ChemBase ID: 736747
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2(O)CCCCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H25N3O2/c1-14-11-15(2)22(21-14)17-8-6-7-16(12-17)18(23)20-13-19(24)9-4-3-5-10-19/h6-8,11-12,24H,3-5,9-10,13H2,1-2H3,(H,20,23)
• InChIKey: UMSCWILSVRGVHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-hydroxycyclohexyl)methyl]benzamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-[(1-hydroxycyclohexyl)methyl]benzamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1-hydroxycyclohexyl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.329777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4959354
• LogD (pH = 7.4): 2.4972327
• Log P: 2.4972494
• Molar Refractivity: 95.3321 cm^3
• Polarizability: 36.541767 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -3.94
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4