5-(3,5-dichloro-4-methylbenzoyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 355339
• Molecular Formular: C14H13Cl2N3O
• Molecular Mass: 310.17852
• Monoisotopic Mass: 309.04356741
• SMILES: N1(C(=O)c2cc(c(c(c2)Cl)C)Cl)Cc2c(n[nH]c2)CC1
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C14H13Cl2N3O/c1-8-11(15)4-9(5-12(8)16)14(20)19-3-2-13-10(7-19)6-17-18-13/h4-6H,2-3,7H2,1H3,(H,17,18)
• InChIKey: HIGAFMZFCBRCDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dichloro-4-methylbenzoyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(3,5-dichloro-4-methylbenzoyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(3,5-dichloro-4-methylbenzoyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643558
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0910637
• LogD (pH = 7.4): 3.0911171
• Log P: 3.091118
• Molar Refractivity: 80.6124 cm^3
• Polarizability: 29.925716 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.59
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1