2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 627271
• Molecular Formular: C27H26N4O2
• Molecular Mass: 438.52094
• Monoisotopic Mass: 438.20557609
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: c1ccc(cc1)Cn1cc(c(n1)c1ccc2c(c1)OCO2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C27H26N4O2/c1-2-7-20(8-3-1)16-31-18-22(17-30-14-6-10-24(30)23-9-4-5-13-28-23)27(29-31)21-11-12-25-26(15-21)33-19-32-25/h1-5,7-9,11-13,15,18,24H,6,10,14,16-17,19H2
• InChIKey: LPOVPYCGQIMYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-(1-{[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7991161
• LogD (pH = 7.4): 4.4881706
• Log P: 4.9293113
• Molar Refractivity: 137.8676 cm^3
• Polarizability: 50.62965 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.14
• LOG S: -4.42
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 6