2-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(piperidin-1-yl)pyridine

• ChemBase ID: 751544
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c12CN(C(=O)c3c(N4CCCCC4)cccn3)CCc1[nH]nc2CCCC
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)C(=O)c1ncccc1N1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-2-3-8-17-16-15-26(14-10-18(16)24-23-17)21(27)20-19(9-7-11-22-20)25-12-5-4-6-13-25/h7,9,11H,2-6,8,10,12-15H2,1H3,(H,23,24)
• InChIKey: YNMRZJVLRIRWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(piperidin-1-yl)pyridine
• IUPAC Traditional name: 2-{3-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(piperidin-1-yl)pyridine
• Synonyms: 3-butyl-5-{[3-(1-piperidinyl)-2-pyridinyl]carbonyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.878078
• LogD (pH = 7.4): 2.8787067
• Log P: 2.8787148
• Molar Refractivity: 108.9894 cm^3
• Polarizability: 40.366974 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.61
• LOG S: -4.96
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5