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

• ChemBase ID: 550459
• Molecular Formular: C26H27N5O
• Molecular Mass: 425.52548
• Monoisotopic Mass: 425.22156051
• SMILES: n1(c2c(cn1)C(NCc1ccc(Oc3ncccn3)cc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C26H27N5O/c1-18-7-10-21(15-19(18)2)31-25-6-3-5-24(23(25)17-30-31)29-16-20-8-11-22(12-9-20)32-26-27-13-4-14-28-26/h4,7-15,17,24,29H,3,5-6,16H2,1-2H3
• InChIKey: SOSXFRZVDPDKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5090795
• LogD (pH = 7.4): 4.148839
• Log P: 5.3771787
• Molar Refractivity: 127.4271 cm^3
• Polarizability: 49.016685 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.06
• LOG S: -6.06
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 6