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

• ChemBase ID: 416989
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: n1n(cc(c1c1cc2c(OCO2)cc1)CNCCCn1nccc1)c1ccccc1
• Canonical SMILES: C(CCn1cccn1)NCc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c1-2-6-20(7-3-1)28-16-19(15-24-10-4-12-27-13-5-11-25-27)23(26-28)18-8-9-21-22(14-18)30-17-29-21/h1-3,5-9,11,13-14,16,24H,4,10,12,15,17H2
• InChIKey: CMUJTXAHQFALDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3766287
• LogD (pH = 7.4): 1.3919852
• Log P: 3.563263
• Molar Refractivity: 126.0566 cm^3
• Polarizability: 46.052578 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.55
• LOG S: -5.02
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 8