N-[(2S,4R,6R)-2-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-6-(propan-2-yl)oxan-4-yl]acetamide

• ChemBase ID: 721814
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1c[nH]nc1c1cc(C)ccc1C)C(C)C
• InChI: InChI=1S/C21H29N3O2/c1-12(2)19-9-16(23-15(5)25)10-20(26-19)18-11-22-24-21(18)17-8-13(3)6-7-14(17)4/h6-8,11-12,16,19-20H,9-10H2,1-5H3,(H,22,24)(H,23,25)/t16-,19-,20+/m1/s1
• InChIKey: HDKLZMSTMGSIIH-AHRSYUTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,4R,6R)-2-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-6-(propan-2-yl)oxan-4-yl]acetamide
• IUPAC Traditional name: N-[(2S,4R,6R)-2-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-6-isopropyloxan-4-yl]acetamide
• Synonyms: N-{(2S*,4R*,6R*)-2-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-6-isopropyltetrahydro-2H-pyran-4-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.316973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6068919
• LogD (pH = 7.4): 3.6069856
• Log P: 3.6069868
• Molar Refractivity: 104.0693 cm^3
• Polarizability: 41.20547 Å^3
• Polar Surface Area: 67.01 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: 2.15
• LOG S: -3.63
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4