(3S,4R)-N,N-dimethyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-amine

• ChemBase ID: 421282
• Molecular Formular: C20H30N4
• Molecular Mass: 326.479
• Monoisotopic Mass: 326.24704698
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C20H30N4/c1-5-9-17-13-24(15-19(17)22(2)3)14-18-12-23(4)21-20(18)16-10-7-6-8-11-16/h6-8,10-12,17,19H,5,9,13-15H2,1-4H3/t17-,19-/m1/s1
• InChIKey: HECMAPYFATXWBV-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-propylpyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.22227412
• LogD (pH = 7.4): 1.1373577
• Log P: 3.7108855
• Molar Refractivity: 112.4724 cm^3
• Polarizability: 40.676243 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -3.02
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6