5-[(2,3-difluoro-4-methylphenyl)methyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 736926
• Molecular Formular: C16H18F2N4O
• Molecular Mass: 320.3371264
• Monoisotopic Mass: 320.14486766
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1c(c(c(cc1)C)F)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C16H18F2N4O/c1-9-3-4-10(14(18)13(9)17)7-22-6-5-12-11(8-22)15(21-20-12)16(23)19-2/h3-4H,5-8H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: OGVPCTCOIWPVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,3-difluoro-4-methylphenyl)methyl]-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[(2,3-difluoro-4-methylphenyl)methyl]-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(2,3-difluoro-4-methylbenzyl)-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.396001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3397317
• LogD (pH = 7.4): 1.7914863
• Log P: 1.8061544
• Molar Refractivity: 84.9591 cm^3
• Polarizability: 30.674587 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.18
• LOG S: -3.0
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3