4-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol

• ChemBase ID: 624495
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: n1(c2c(cn1)C(NCc1ccc(C#CCCO)cc1)CCC2)c1ncccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C23H24N4O/c28-15-4-2-6-18-10-12-19(13-11-18)16-25-21-7-5-8-22-20(21)17-26-27(22)23-9-1-3-14-24-23/h1,3,9-14,17,21,25,28H,4-5,7-8,15-16H2
• InChIKey: UWENXMGTAFAAOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol
• IUPAC Traditional name: 4-[4-({[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]amino}methyl)phenyl]but-3-yn-1-ol
• Synonyms: 4-[4-({[1-(2-pyridinyl)-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: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55940396
• LogD (pH = 7.4): 2.172583
• Log P: 3.4667134
• Molar Refractivity: 109.853 cm^3
• Polarizability: 42.239235 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -4.95
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 7