1-{1-ethyl-5-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine

• ChemBase ID: 352632
• Molecular Formular: C29H33N7O
• Molecular Mass: 495.61862
• Monoisotopic Mass: 495.27465871
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cn(nc1)c1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1cnn(c1)c1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H33N7O/c1-2-35-27-13-14-32(20-23-19-30-36(21-23)25-11-7-4-8-12-25)22-26(27)28(31-35)29(37)34-17-15-33(16-18-34)24-9-5-3-6-10-24/h3-12,19,21H,2,13-18,20,22H2,1H3
• InChIKey: PVLKVIJKLWHWEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-ethyl-5-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• IUPAC Traditional name: 1-{1-ethyl-5-[(1-phenylpyrazol-4-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• Synonyms: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6012797
• LogD (pH = 7.4): 3.609094
• Log P: 3.662873
• Molar Refractivity: 159.5729 cm^3
• Polarizability: 55.708187 Å^3
• Polar Surface Area: 62.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.81
• LOG S: -6.28
• Polar Surface Area: 62.43 Å^2
• Rotatable Bonds: 5