5-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 373413
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1n[nH]c2c1CN(C)CC2
• InChI: InChI=1S/C21H29N5O/c1-15-4-3-10-26(13-15)17-7-5-16(6-8-17)12-22-21(27)20-18-14-25(2)11-9-19(18)23-24-20/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: UMZVJODNWFYYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-methyl-N-[4-(3-methylpiperidin-1-yl)benzyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.008393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48072365
• LogD (pH = 7.4): 2.2534854
• Log P: 2.3646278
• Molar Refractivity: 110.8435 cm^3
• Polarizability: 40.95117 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.62
• LOG S: -3.26
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 4