(2S)-2-amino-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one

• ChemBase ID: 698815
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)[C@@H](N)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)[C@@H](N)C
• InChI: InChI=1S/C22H24N4O/c1-15(23)22(27)26-13-12-19-18(14-26)21(25-24-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,20H,12-14,23H2,1H3,(H,24,25)/t15-/m0/s1
• InChIKey: QNLMELVPTNEIPY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propan-1-one
• Synonyms: (2S)-1-[3-(diphenylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.18601131
• LogD (pH = 7.4): 1.4438
• Log P: 2.4640436
• Molar Refractivity: 107.6933 cm^3
• Polarizability: 41.140312 Å^3
• Polar Surface Area: 75.01 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: 2.95
• LOG S: -4.35
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4