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

• ChemBase ID: 784272
• Molecular Formular: C19H29N3
• Molecular Mass: 299.45366
• Monoisotopic Mass: 299.23614794
• SMILES: n1[nH]c(c(c1C)CCCN(C[C@@H](c1ccccc1)CC)C)C
• Canonical SMILES: CC[C@H](c1ccccc1)CN(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H29N3/c1-5-17(18-10-7-6-8-11-18)14-22(4)13-9-12-19-15(2)20-21-16(19)3/h6-8,10-11,17H,5,9,12-14H2,1-4H3,(H,20,21)/t17-/m0/s1
• InChIKey: RSQUTSQSFKCDGP-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.41048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64507633
• LogD (pH = 7.4): 1.5760144
• Log P: 4.105664
• Molar Refractivity: 95.8255 cm^3
• Polarizability: 36.400795 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.83
• LOG S: -3.64
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 8