1-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 589914
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1nccc1)C(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(C)(C)C)CCn1cccn1
• InChI: InChI=1S/C16H23N5O/c1-16(2,3)15-12-11-20(9-5-13(12)18-19-15)14(22)6-10-21-8-4-7-17-21/h4,7-8H,5-6,9-11H2,1-3H3,(H,18,19)
• InChIKey: CTVXMLSPHYFXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-tert-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{3-tert-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 3-tert-butyl-5-[3-(1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.346529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4467468
• LogD (pH = 7.4): 1.4472568
• Log P: 1.4472634
• Molar Refractivity: 97.2524 cm^3
• Polarizability: 32.35529 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.15
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4