1-{1-ethyl-5-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine

• ChemBase ID: 458859
• Molecular Formular: C27H35N7O2
• Molecular Mass: 489.6125
• Monoisotopic Mass: 489.2852234
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1n(nc(c1)C(C)C)C)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cc(nn1C)C(C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H35N7O2/c1-5-34-23-11-12-33(26(35)24-17-22(19(2)3)28-30(24)4)18-21(23)25(29-34)27(36)32-15-13-31(14-16-32)20-9-7-6-8-10-20/h6-10,17,19H,5,11-16,18H2,1-4H3
• InChIKey: FTXUKZKCKWVKIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-ethyl-5-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• IUPAC Traditional name: 1-[1-ethyl-5-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• Synonyms: 1-ethyl-5-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-[(4-phenyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6526995
• LogD (pH = 7.4): 2.6563568
• Log P: 2.6564035
• Molar Refractivity: 164.1141 cm^3
• Polarizability: 52.209194 Å^3
• Polar Surface Area: 79.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.64
• LOG S: -6.88
• Polar Surface Area: 79.5 Å^2
• Rotatable Bonds: 3