3-(1-benzofuran-2-yl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1H-pyrazole

• ChemBase ID: 405335
• Molecular Formular: C19H17N3OS
• Molecular Mass: 335.42278
• Monoisotopic Mass: 335.10923318
• SMILES: c1(c2c(CN3Cc4c(scc4)CC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: [nH]1cc(c(n1)c1cc2c(o1)cccc2)CN1CCc2c(C1)ccs2
• InChI: InChI=1S/C19H17N3OS/c1-2-4-16-13(3-1)9-17(23-16)19-15(10-20-21-19)12-22-7-5-18-14(11-22)6-8-24-18/h1-4,6,8-10H,5,7,11-12H2,(H,20,21)
• InChIKey: RBLBNWJSWGVPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-4-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1H-pyrazole
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-4-{4H,6H,7H-thieno[3,2-c]pyridin-5-ylmethyl}-1H-pyrazole
• Synonyms: 5-{[3-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.621041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.571303
• LogD (pH = 7.4): 3.3316944
• Log P: 4.00827
• Molar Refractivity: 96.6934 cm^3
• Polarizability: 38.836628 Å^3
• Polar Surface Area: 45.06 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: 4.34
• LOG S: -3.96
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3