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

• ChemBase ID: 427237
• Molecular Formular: C27H24N4
• Molecular Mass: 404.50626
• Monoisotopic Mass: 404.20009679
• SMILES: n1(c2c(cn1)C(NCc1c(C#Cc3ccccc3)cccc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(cc1)C#Cc1ccccc1CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C27H24N4/c1-2-9-21(10-3-1)16-17-22-11-4-5-12-23(22)19-29-25-13-8-14-26-24(25)20-30-31(26)27-15-6-7-18-28-27/h1-7,9-12,15,18,20,25,29H,8,13-14,19H2
• InChIKey: BCELBRPCGHIFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.776122
• LogD (pH = 7.4): 4.44403
• Log P: 5.5926275
• Molar Refractivity: 120.4868 cm^3
• Polarizability: 47.571804 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.62
• LOG S: -6.21
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 6