3-chloro-2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 817746
• Molecular Formular: C16H17ClN6O
• Molecular Mass: 344.79878
• Monoisotopic Mass: 344.11523687
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C16H17ClN6O/c1-3-11-10-8-22(5-4-12(10)20-19-11)16(24)14-13(17)15-18-6-9(2)7-23(15)21-14/h6-7H,3-5,8H2,1-2H3,(H,19,20)
• InChIKey: ZTXFEJJRQWQRKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 3-chloro-2-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-6-methylpyrazolo[1,5-a]pyrimidine
• Synonyms: 5-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.04541
• LogD (pH = 7.4): 2.0460248
• Log P: 2.0460327
• Molar Refractivity: 102.9353 cm^3
• Polarizability: 33.798023 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.41
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 2