2-methyl-4-{3-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase ID: 859369
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1cc(C#CC(O)(C)C)ccc1)C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)C)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C21H25N3O2/c1-14(2)19-17-13-24(11-9-18(17)22-23-19)20(25)16-7-5-6-15(12-16)8-10-21(3,4)26/h5-7,12,14,26H,9,11,13H2,1-4H3,(H,22,23)
• InChIKey: QRYWDYOOKPQWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{3-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC Traditional name: 4-(3-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-{3-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]phenyl}-2-methylbut-3-yn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8091352
• LogD (pH = 7.4): 2.8096154
• Log P: 2.8096218
• Molar Refractivity: 101.825 cm^3
• Polarizability: 38.514545 Å^3
• Polar Surface Area: 69.22 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: 1.67
• LOG S: -3.19
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4