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

• ChemBase ID: 503480
• Molecular Formular: C24H25N5O2
• Molecular Mass: 415.4876
• Monoisotopic Mass: 415.20082507
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCCc1c([nH]nc1C)C)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CCNCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C24H25N5O2/c1-16-21(17(2)27-26-16)10-11-25-13-19-14-29(20-6-4-3-5-7-20)28-24(19)18-8-9-22-23(12-18)31-15-30-22/h3-9,12,14,25H,10-11,13,15H2,1-2H3,(H,26,27)
• InChIKey: VLTXMUHRCMSUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.281256
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74130285
• LogD (pH = 7.4): 1.8042647
• Log P: 3.921972
• Molar Refractivity: 120.995 cm^3
• Polarizability: 47.736565 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.36
• LOG S: -5.02
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 7