[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](4-phenylbutan-2-yl)amine

• ChemBase ID: 828059
• Molecular Formular: C18H27N3
• Molecular Mass: 285.42708
• Monoisotopic Mass: 285.22049788
• SMILES: n1[nH]c(c(c1C)CCCNC(CCc1ccccc1)C)C
• Canonical SMILES: CC(CCc1ccccc1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H27N3/c1-14(11-12-17-8-5-4-6-9-17)19-13-7-10-18-15(2)20-21-16(18)3/h4-6,8-9,14,19H,7,10-13H2,1-3H3,(H,20,21)
• InChIKey: YIPRDMMUCLLUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](4-phenylbutan-2-yl)amine
• IUPAC Traditional name: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](4-phenylbutan-2-yl)amine
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenylbutan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.410576
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5363367
• LogD (pH = 7.4): 0.8995107
• Log P: 3.774218
• Molar Refractivity: 90.478 cm^3
• Polarizability: 34.556313 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.05
• LOG S: -2.88
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 8