1-(4-{1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)propan-2-ol

• ChemBase ID: 753863
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1(ncc(c1)C1=CCN(CC1)CC(O)C)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(CN1CCC(=CC1)c1cnn(c1)c1ccc(cc1)C(C)C)O
• InChI: InChI=1S/C20H27N3O/c1-15(2)17-4-6-20(7-5-17)23-14-19(12-21-23)18-8-10-22(11-9-18)13-16(3)24/h4-8,12,14-16,24H,9-11,13H2,1-3H3
• InChIKey: LOYUIUDTMWIMBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-[4-(propan-2-yl)phenyl]-1H-pyrazol-4-yl}-1,2,3,6-tetrahydropyridin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-{4-[1-(4-isopropylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}propan-2-ol
• Synonyms: 1-[4-[1-(4-isopropylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2870245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.74034226
• LogD (pH = 7.4): 2.5141687
• Log P: 3.4077206
• Molar Refractivity: 100.7333 cm^3
• Polarizability: 38.87042 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.9
• LOG S: -3.9
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5