3-(5-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase ID: 464549
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c12c(n[nH]c1CCN(C2)Cc1scc(C#CCO)c1)c1cc(OC)ccc1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCc2c(C1)c(n[nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C21H21N3O2S/c1-26-17-6-2-5-16(11-17)21-19-13-24(8-7-20(19)22-23-21)12-18-10-15(14-27-18)4-3-9-25/h2,5-6,10-11,14,25H,7-9,12-13H2,1H3,(H,22,23)
• InChIKey: QLIGBZQDBCFIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC Traditional name: 3-(5-{[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-3-yl)prop-2-yn-1-ol
• Synonyms: 3-(5-{[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-thienyl)-2-propyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.900367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.84363186
• LogD (pH = 7.4): 2.5851972
• Log P: 3.169268
• Molar Refractivity: 106.7633 cm^3
• Polarizability: 41.959404 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -3.28
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6