4-[1-(3-methylbutyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine

• ChemBase ID: 458711
• Molecular Formular: C23H31N5O3S
• Molecular Mass: 457.58894
• Monoisotopic Mass: 457.21476088
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1c(nccc1)SC)C2)C(=O)N1CCOCC1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCc2c(C1)c(nn2CCC(C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C23H31N5O3S/c1-16(2)6-10-28-19-7-9-27(22(29)17-5-4-8-24-21(17)32-3)15-18(19)20(25-28)23(30)26-11-13-31-14-12-26/h4-5,8,16H,6-7,9-15H2,1-3H3
• InChIKey: VDDGAGSXUCNNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-methylbutyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• IUPAC Traditional name: 4-[1-(3-methylbutyl)-5-[2-(methylsulfanyl)pyridine-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]morpholine
• Synonyms: 1-(3-methylbutyl)-5-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2357469
• LogD (pH = 7.4): 2.2360187
• Log P: 2.2360222
• Molar Refractivity: 138.6553 cm^3
• Polarizability: 47.698456 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.14
• LOG S: -4.9
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 4