1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 694159
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(c2c([nH]n1)CCN(C2)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C20H26N4OS/c1-14-5-3-4-6-18(14)26-15-7-11-24(12-8-15)20(25)19-16-13-23(2)10-9-17(16)21-22-19/h3-6,15H,7-13H2,1-2H3,(H,21,22)
• InChIKey: XMQDDAOJEKLYMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 1-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-[(2-methylphenyl)sulfanyl]piperidine
• Synonyms: 5-methyl-3-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.906836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8025573
• LogD (pH = 7.4): 2.210331
• Log P: 2.3778226
• Molar Refractivity: 109.5049 cm^3
• Polarizability: 40.94118 Å^3
• Polar Surface Area: 52.23 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: 1.41
• LOG S: -3.1
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3