1-[5-(cyclohex-3-en-1-ylmethyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine

• ChemBase ID: 319865
• Molecular Formular: C26H35N5O
• Molecular Mass: 433.589
• Monoisotopic Mass: 433.28416077
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CC1CC=CCC1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CC1CCC=CC1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H35N5O/c1-2-31-24-13-14-28(19-21-9-5-3-6-10-21)20-23(24)25(27-31)26(32)30-17-15-29(16-18-30)22-11-7-4-8-12-22/h3-5,7-8,11-12,21H,2,6,9-10,13-20H2,1H3
• InChIKey: KLEDBIRNDFJDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(cyclohex-3-en-1-ylmethyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC Traditional name: 1-[5-(cyclohex-3-en-1-ylmethyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• Synonyms: 5-(3-cyclohexen-1-ylmethyl)-1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83111286
• LogD (pH = 7.4): 2.6021464
• Log P: 3.6049428
• Molar Refractivity: 143.4602 cm^3
• Polarizability: 49.116398 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -5.44
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 4