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

• ChemBase ID: 767479
• Molecular Formular: C24H28N6O2S
• Molecular Mass: 464.58312
• Monoisotopic Mass: 464.19944517
• SMILES: c1(c2c(n(n1)CCCc1cnccc1)CCN(C(=O)c1ncsc1)C2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cscn1)CCCc1cccnc1)N1CCCCC1
• InChI: InChI=1S/C24H28N6O2S/c31-23(20-16-33-17-26-20)29-13-8-21-19(15-29)22(24(32)28-10-2-1-3-11-28)27-30(21)12-5-7-18-6-4-9-25-14-18/h4,6,9,14,16-17H,1-3,5,7-8,10-13,15H2
• InChIKey: FPTVXADHXAJEJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6931679
• LogD (pH = 7.4): 1.968143
• Log P: 1.9736421
• Molar Refractivity: 139.0332 cm^3
• Polarizability: 47.57923 Å^3
• Polar Surface Area: 84.22 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: 1.07
• LOG S: -5.29
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6