1-(2,3-dimethylphenyl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 666205
• Molecular Formular: C28H27N5
• Molecular Mass: 433.54748
• Monoisotopic Mass: 433.22664589
• SMILES: n1(c2c(cn1)C(NCc1ccc(C#Cc3cncnc3)cc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NCc1ccc(cc1)C#Cc1cncnc1
• InChI: InChI=1S/C28H27N5/c1-20-5-3-7-27(21(20)2)33-28-8-4-6-26(25(28)18-32-33)31-17-23-12-9-22(10-13-23)11-14-24-15-29-19-30-16-24/h3,5,7,9-10,12-13,15-16,18-19,26,31H,4,6,8,17H2,1-2H3
• InChIKey: QAXILEHRVYJPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)-N-({4-[2-(pyrimidin-5-yl)ethynyl]phenyl}methyl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(2,3-dimethylphenyl)-N-[4-(5-pyrimidinylethynyl)benzyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.408906
• LogD (pH = 7.4): 4.0197616
• Log P: 5.319175
• Molar Refractivity: 129.0769 cm^3
• Polarizability: 50.874546 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.8
• LOG S: -6.79
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6