N-[(2S)-1-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-oxopropan-2-yl]acetamide

• ChemBase ID: 779656
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@@H](NC(=O)C)C)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1)C
• InChI: InChI=1S/C18H22N4O2/c1-12(19-13(2)23)18(24)22-9-8-16-15(11-22)17(21-20-16)10-14-6-4-3-5-7-14/h3-7,12H,8-11H2,1-2H3,(H,19,23)(H,20,21)/t12-/m0/s1
• InChIKey: YFIBNNZMEHTKLT-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-oxopropan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S)-1-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1-oxopropan-2-yl]acetamide
• Synonyms: N-[(1S)-2-(3-benzyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-1-methyl-2-oxoethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.592925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60580486
• LogD (pH = 7.4): 0.6060939
• Log P: 0.6061001
• Molar Refractivity: 92.4676 cm^3
• Polarizability: 34.91219 Å^3
• Polar Surface Area: 78.09 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: 0.37
• LOG S: -1.9
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4