[3-(4-fluorophenoxy)propyl](methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase ID: 725546
• Molecular Formular: C17H24FN3O
• Molecular Mass: 305.3903632
• Monoisotopic Mass: 305.19034062
• SMILES: n1(ncc(c1)CN(CCCOc1ccc(F)cc1)C)C(C)C
• Canonical SMILES: CN(Cc1cnn(c1)C(C)C)CCCOc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O/c1-14(2)21-13-15(11-19-21)12-20(3)9-4-10-22-17-7-5-16(18)6-8-17/h5-8,11,13-14H,4,9-10,12H2,1-3H3
• InChIKey: XVDJJSLTWZQMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-fluorophenoxy)propyl](methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC Traditional name: [3-(4-fluorophenoxy)propyl][(1-isopropylpyrazol-4-yl)methyl]methylamine
• Synonyms: 3-(4-fluorophenoxy)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.33198795
• LogD (pH = 7.4): 2.106113
• Log P: 2.962597
• Molar Refractivity: 98.3055 cm^3
• Polarizability: 33.233063 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.63
• LOG S: -3.52
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8