3-{3-[3-(piperidine-1-carbonyl)-5-(1,2,5-thiadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine

• ChemBase ID: 857650
• Molecular Formular: C23H27N7O2S
• Molecular Mass: 465.57118
• Monoisotopic Mass: 465.19469414
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C2)C(=O)c1nsnc1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1nsnc1)CCCc1cccnc1)N1CCCCC1
• InChI: InChI=1S/C23H27N7O2S/c31-22(19-15-25-33-27-19)29-13-8-20-18(16-29)21(23(32)28-10-2-1-3-11-28)26-30(20)12-5-7-17-6-4-9-24-14-17/h4,6,9,14-15H,1-3,5,7-8,10-13,16H2
• InChIKey: KFQLQFGNMXWWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(piperidine-1-carbonyl)-5-(1,2,5-thiadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• IUPAC Traditional name: 3-{3-[3-(piperidine-1-carbonyl)-5-(1,2,5-thiadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-1-yl]propyl}pyridine
• Synonyms: 3-(1-piperidinylcarbonyl)-1-[3-(3-pyridinyl)propyl]-5-(1,2,5-thiadiazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4168272
• LogD (pH = 7.4): 1.6918019
• Log P: 1.697301
• Molar Refractivity: 138.601 cm^3
• Polarizability: 46.777 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.48
• LOG S: -4.87
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 6