4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 650399
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c12c(n[nH]c1CCN(C2)C1CCN(C(=O)c2sccc2)CC1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)C1CCN(CC1)C(=O)c1cccs1)C
• InChI: InChI=1S/C19H26N4OS/c1-13(2)18-15-12-23(10-7-16(15)20-21-18)14-5-8-22(9-6-14)19(24)17-4-3-11-25-17/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,20,21)
• InChIKey: FHJOFXQYQHJOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-(thiophene-2-carbonyl)piperidine
• Synonyms: 3-isopropyl-5-[1-(2-thienylcarbonyl)piperidin-4-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.730882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28875613
• LogD (pH = 7.4): 1.4855912
• Log P: 2.3456633
• Molar Refractivity: 102.6612 cm^3
• Polarizability: 38.40146 Å^3
• Polar Surface Area: 52.23 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.48
• Polar Surface Area: 52.23 Å^2