4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)-1,3-thiazole

• ChemBase ID: 780815
• Molecular Formular: C14H14N4S2
• Molecular Mass: 302.41776
• Monoisotopic Mass: 302.06598847
• SMILES: n1c(scc1CN1Cc2c([nH]nc2)CC1)c1sccc1
• Canonical SMILES: c1csc(c1)c1scc(n1)CN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C14H14N4S2/c1-2-13(19-5-1)14-16-11(9-20-14)8-18-4-3-12-10(7-18)6-15-17-12/h1-2,5-6,9H,3-4,7-8H2,(H,15,17)
• InChIKey: KHTQNKZRQNQVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-2-(thiophen-2-yl)-1,3-thiazole
• Synonyms: 5-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7067906
• LogD (pH = 7.4): 2.2046125
• Log P: 2.2166708
• Molar Refractivity: 92.8759 cm^3
• Polarizability: 31.541006 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.27
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3