4-(azetidin-1-ylmethyl)-1-[4-(propan-2-yl)phenyl]-1H-pyrazole

• ChemBase ID: 846338
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: n1(ncc(c1)CN1CCC1)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)n1ncc(c1)CN1CCC1)C
• InChI: InChI=1S/C16H21N3/c1-13(2)15-4-6-16(7-5-15)19-12-14(10-17-19)11-18-8-3-9-18/h4-7,10,12-13H,3,8-9,11H2,1-2H3
• InChIKey: DIORNZRUPXACHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azetidin-1-ylmethyl)-1-[4-(propan-2-yl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 4-(azetidin-1-ylmethyl)-1-(4-isopropylphenyl)pyrazole
• Synonyms: 4-(azetidin-1-ylmethyl)-1-(4-isopropylphenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9979455
• LogD (pH = 7.4): 2.689153
• Log P: 3.133905
• Molar Refractivity: 80.0496 cm^3
• Polarizability: 31.061369 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.86
• LOG S: -2.5
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4