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

• ChemBase ID: 668860
• Molecular Formular: C22H21ClN6
• Molecular Mass: 404.89534
• Monoisotopic Mass: 404.15162238
• SMILES: n1(c2c(cn1)C(NCc1cn(nc1)c1c(Cl)cccc1)CCC2)c1ncccc1
• Canonical SMILES: Clc1ccccc1n1ncc(c1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C22H21ClN6/c23-18-6-1-2-8-21(18)28-15-16(13-26-28)12-25-19-7-5-9-20-17(19)14-27-29(20)22-10-3-4-11-24-22/h1-4,6,8,10-11,13-15,19,25H,5,7,9,12H2
• InChIKey: YTIBVYYRPSFLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-{[1-(2-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): 1.5886351
• LogD (pH = 7.4): 3.3194823
• Log P: 4.1614213
• Molar Refractivity: 115.8167 cm^3
• Polarizability: 44.30605 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: -5.73
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5