{[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(3-phenylpyrrolidin-1-yl)ethyl]amine

• ChemBase ID: 433982
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: c1(c(c[nH]n1)CNCCN1CC(CC1)c1ccccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cc1)C1CCN(C1)CCNCc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N4O2/c1-2-4-17(5-3-1)19-8-10-27(15-19)11-9-24-13-20-14-25-26-23(20)18-6-7-21-22(12-18)29-16-28-21/h1-7,12,14,19,24H,8-11,13,15-16H2,(H,25,26)
• InChIKey: KAMDEQTVMJMVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(3-phenylpyrrolidin-1-yl)ethyl]amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}[2-(3-phenylpyrrolidin-1-yl)ethyl]amine
• Synonyms: N-{[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl}-2-(3-phenyl-1-pyrrolidinyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.479733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.054101143
• LogD (pH = 7.4): 1.4310607
• Log P: 3.4153066
• Molar Refractivity: 113.6512 cm^3
• Polarizability: 45.30297 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.56
• LOG S: -2.88
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 7