1-[5-(butan-2-yl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol

• ChemBase ID: 475556
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)C(CC)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: CCC(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)N1CCC(CC1)O)C
• InChI: InChI=1S/C24H34N4O2/c1-3-18(2)27-15-12-22-21(17-27)23(24(30)26-13-10-20(29)11-14-26)25-28(22)16-9-19-7-5-4-6-8-19/h4-8,18,20,29H,3,9-17H2,1-2H3
• InChIKey: YZDZSCKMDMDRNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(butan-2-yl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• IUPAC Traditional name: 1-[1-(2-phenylethyl)-5-(sec-butyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperidin-4-ol
• Synonyms: 1-{[5-sec-butyl-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08287255
• LogD (pH = 7.4): 1.8193107
• Log P: 2.3846328
• Molar Refractivity: 132.0847 cm^3
• Polarizability: 45.801277 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -4.75
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5