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

• ChemBase ID: 607549
• Molecular Formular: C26H23N5O2
• Molecular Mass: 437.49312
• Monoisotopic Mass: 437.185175
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H23N5O2/c1-30(16-25-27-21-9-5-6-10-22(21)28-25)14-19-15-31(20-7-3-2-4-8-20)29-26(19)18-11-12-23-24(13-18)33-17-32-23/h2-13,15H,14,16-17H2,1H3,(H,27,28)
• InChIKey: OODDLSFSSLSWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)({[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)({[3-(2H-1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl})methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl){[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.169132
• LogD (pH = 7.4): 4.5744305
• Log P: 4.740668
• Molar Refractivity: 126.3436 cm^3
• Polarizability: 51.86256 Å^3
• Polar Surface Area: 68.2 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: 4.61
• LOG S: -5.13
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 6