1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 593455
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-25(2)20-10-11-26(15-20)13-18-14-27(19-6-4-3-5-7-19)24-23(18)17-8-9-21-22(12-17)29-16-28-21/h3-9,12,14,20H,10-11,13,15-16H2,1-2H3
• InChIKey: BYDDPIYKQCKBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.050660066
• LogD (pH = 7.4): 1.4522586
• Log P: 3.6236167
• Molar Refractivity: 114.0792 cm^3
• Polarizability: 46.078575 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.75
• LOG S: -2.53
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 4