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

• ChemBase ID: 683101
• Molecular Formular: C22H21ClN6
• Molecular Mass: 404.89534
• Monoisotopic Mass: 404.15162238
• SMILES: n1(c2c(cn1)C(NCc1cn(nc1)c1cc(Cl)ccc1)CCC2)c1ncccc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H21ClN6/c23-17-5-3-6-18(11-17)28-15-16(13-26-28)12-25-20-7-4-8-21-19(20)14-27-29(21)22-9-1-2-10-24-22/h1-3,5-6,9-11,13-15,20,25H,4,7-8,12H2
• InChIKey: KYNAEORAHGLISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5879416
• LogD (pH = 7.4): 3.318728
• Log P: 4.1614213
• Molar Refractivity: 115.8167 cm^3
• Polarizability: 44.292965 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.75
• LOG S: -5.96
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5