4-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase ID: 822240
• Molecular Formular: C26H29N3O
• Molecular Mass: 399.52796
• Monoisotopic Mass: 399.23106256
• SMILES: n1(c2c(cn1)C(NCc1ccc(C#CCCO)cc1)CCC2)c1cc(c(cc1)C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C26H29N3O/c1-19-9-14-23(16-20(19)2)29-26-8-5-7-25(24(26)18-28-29)27-17-22-12-10-21(11-13-22)6-3-4-15-30/h9-14,16,18,25,27,30H,4-5,7-8,15,17H2,1-2H3
• InChIKey: MSBCIQCRBYEQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC Traditional name: 4-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol
• Synonyms: 4-[4-({[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]-3-butyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2024584
• LogD (pH = 7.4): 3.8102083
• Log P: 5.116771
• Molar Refractivity: 121.7788 cm^3
• Polarizability: 47.37558 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -6.36
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 7