3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]propan-1-one

• ChemBase ID: 442329
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: N1(C[C@H]([C@@H](C1)CCC)N(C)C)C(=O)CCc1c([nH]nc1C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H30N4O/c1-6-7-14-10-21(11-16(14)20(4)5)17(22)9-8-15-12(2)18-19-13(15)3/h14,16H,6-11H2,1-5H3,(H,18,19)/t14-,16-/m1/s1
• InChIKey: OAGGPQYLYWPGRY-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]propan-1-one
• Synonyms: (3S*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.194396
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5636722
• LogD (pH = 7.4): 0.0076181097
• Log P: 1.6663951
• Molar Refractivity: 91.2149 cm^3
• Polarizability: 34.762245 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.29
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6