[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 586919
• Molecular Formular: C20H28FN3O
• Molecular Mass: 345.4542232
• Monoisotopic Mass: 345.22164075
• SMILES: n1n(c(cc1C)C)CCCN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(CC1CCCO1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C20H28FN3O/c1-16-13-17(2)24(22-16)11-4-10-23(15-20-5-3-12-25-20)14-18-6-8-19(21)9-7-18/h6-9,13,20H,3-5,10-12,14-15H2,1-2H3
• InChIKey: XVHXETKPMZLUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [3-(3,5-dimethylpyrazol-1-yl)propyl][(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.0015494731
• LogD (pH = 7.4): 1.6773436
• Log P: 3.0964057
• Molar Refractivity: 110.6708 cm^3
• Polarizability: 37.88546 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: 3.98
• LOG S: -4.11
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 8