3-(5-{[(1H-indazol-6-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase ID: 651398
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: n1[nH]c2c(c1)ccc(c2)NCc1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)CNc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C15H13N3OS/c19-7-1-2-13-5-6-14(20-13)10-16-12-4-3-11-9-17-18-15(11)8-12/h3-6,8-9,16,19H,7,10H2,(H,17,18)
• InChIKey: YGTJLULSRFTXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(1H-indazol-6-yl)amino]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-{5-[(1H-indazol-6-ylamino)methyl]thiophen-2-yl}prop-2-yn-1-ol
• Synonyms: 3-{5-[(1H-indazol-6-ylamino)methyl]-2-thienyl}-2-propyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.799202
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2443793
• LogD (pH = 7.4): 2.2453613
• Log P: 2.245374
• Molar Refractivity: 80.0013 cm^3
• Polarizability: 30.898344 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.72
• LOG S: -2.73
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5