5-(1,4-dithiepan-6-yl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 726393
• Molecular Formular: C17H21N3S2
• Molecular Mass: 331.49874
• Monoisotopic Mass: 331.11768969
• SMILES: c12c(n[nH]c1CCN(C2)C1CSCCSC1)c1ccccc1
• Canonical SMILES: C1CSCC(CS1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C17H21N3S2/c1-2-4-13(5-3-1)17-15-10-20(7-6-16(15)18-19-17)14-11-21-8-9-22-12-14/h1-5,14H,6-12H2,(H,18,19)
• InChIKey: SFELALSLBSUTFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,4-dithiepan-6-yl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(1,4-dithiepan-6-yl)-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(1,4-dithiepan-6-yl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3929615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7668011
• LogD (pH = 7.4): 2.4688163
• Log P: 2.9366999
• Molar Refractivity: 98.7092 cm^3
• Polarizability: 38.967842 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -4.31
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2