5-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dimethyl-1H-pyrazole

• ChemBase ID: 865977
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(n[nH]c2CC1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1)C
• InChI: InChI=1S/C19H21N5O/c1-13-10-18(23(2)22-13)19(25)24-9-8-16-15(12-24)17(21-20-16)11-14-6-4-3-5-7-14/h3-7,10H,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: RVJULGDRFDQVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dimethyl-1H-pyrazole
• IUPAC Traditional name: 5-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-dimethylpyrazole
• Synonyms: 3-benzyl-5-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.254473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4756103
• LogD (pH = 7.4): 1.4760196
• Log P: 1.4760249
• Molar Refractivity: 109.2131 cm^3
• Polarizability: 36.048317 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.08
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 3