N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 529799
• Molecular Formular: C27H28N4O2
• Molecular Mass: 440.53682
• Monoisotopic Mass: 440.22122616
• SMILES: n1(c2c(cn1)C(NCc1cc(c(OCc3ccccc3)cc1)OC)CCC2)c1ncccc1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C27H28N4O2/c1-32-26-16-21(13-14-25(26)33-19-20-8-3-2-4-9-20)17-29-23-10-7-11-24-22(23)18-30-31(24)27-12-5-6-15-28-27/h2-6,8-9,12-16,18,23,29H,7,10-11,17,19H2,1H3
• InChIKey: PLYBJLAOAKEIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-[4-(benzyloxy)-3-methoxybenzyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0639307
• LogD (pH = 7.4): 3.731717
• Log P: 4.8806887
• Molar Refractivity: 130.1892 cm^3
• Polarizability: 49.991135 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.21
• LOG S: -5.86
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 7