5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 752437
• Molecular Formular: C16H19N3OS
• Molecular Mass: 301.40656
• Monoisotopic Mass: 301.12488324
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1Cc2c(n[nH]c2)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H19N3OS/c1-10-2-3-14-11(6-10)7-15(21-14)16(20)19-5-4-13-12(9-19)8-17-18-13/h7-8,10H,2-6,9H2,1H3,(H,17,18)
• InChIKey: XCFAIKACPXLAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.64355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1541471
• LogD (pH = 7.4): 3.1542006
• Log P: 3.1542013
• Molar Refractivity: 84.8204 cm^3
• Polarizability: 31.356066 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -3.89
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1