5-(3-methylthiophene-2-carbonyl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 443823
• Molecular Formular: C18H17N3OS
• Molecular Mass: 323.41208
• Monoisotopic Mass: 323.10923318
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(ccs2)C)C1)c1ccccc1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C18H17N3OS/c1-12-8-10-23-17(12)18(22)21-9-7-15-14(11-21)16(20-19-15)13-5-3-2-4-6-13/h2-6,8,10H,7,9,11H2,1H3,(H,19,20)
• InChIKey: XKRYIRCDXQBAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylthiophene-2-carbonyl)-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(3-methylthiophene-2-carbonyl)-3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-[(3-methyl-2-thienyl)carbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.066693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.490369
• LogD (pH = 7.4): 3.4904606
• Log P: 3.490462
• Molar Refractivity: 93.2226 cm^3
• Polarizability: 35.724693 Å^3
• Polar Surface Area: 48.99 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: 3.55
• LOG S: -5.02
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2