4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylbenzamide

• ChemBase ID: 779185
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(CC2(CO)CCOCC2)C)cc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H27N3O3/c1-15-12-16(2)23(21-15)18-6-4-17(5-7-18)19(25)22(3)13-20(14-24)8-10-26-11-9-20/h4-7,12,24H,8-11,13-14H2,1-3H3
• InChIKey: QRKOAZBLGYDTLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylbenzamide
• IUPAC Traditional name: 4-(3,5-dimethylpyrazol-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylbenzamide
• Synonyms: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.20569
• LogD (pH = 7.4): 1.2069882
• Log P: 1.2070048
• Molar Refractivity: 102.499 cm^3
• Polarizability: 39.077377 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.54
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5