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

• ChemBase ID: 428675
• Molecular Formular: C23H24N6O
• Molecular Mass: 400.47626
• Monoisotopic Mass: 400.20115942
• SMILES: n1(c2c(cn1)C(NCc1cn(nc1)c1c(OC)cccc1)CCC2)c1ncccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H24N6O/c1-30-22-10-3-2-8-21(22)28-16-17(14-26-28)13-25-19-7-6-9-20-18(19)15-27-29(20)23-11-4-5-12-24-23/h2-5,8,10-12,14-16,19,25H,6-7,9,13H2,1H3
• InChIKey: NLHBUPBEXFHSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 3.08
• LOG S: -5.22
• Polar Surface Area: 69.79 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82746845
• LogD (pH = 7.4): 2.5583637
• Log P: 3.3997052
• Molar Refractivity: 117.4751 cm^3
• Polarizability: 44.957027 Å^3
• Polar Surface Area: 69.79 Å^2
• Rotatable Bonds: 6