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

• ChemBase ID: 363072
• Molecular Formular: C23H20N4O2
• Molecular Mass: 384.4305
• Monoisotopic Mass: 384.1586259
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCc1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nc(c(c1)CNCc1cccnc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H20N4O2/c1-2-6-20(7-3-1)27-15-19(14-25-13-17-5-4-10-24-12-17)23(26-27)18-8-9-21-22(11-18)29-16-28-21/h1-12,15,25H,13-14,16H2
• InChIKey: KNFIVHDSZXNHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.95628613
• LogD (pH = 7.4): 2.6225872
• Log P: 3.780523
• Molar Refractivity: 110.6545 cm^3
• Polarizability: 44.76385 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.62
• LOG S: -4.28
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 6