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

• ChemBase ID: 835176
• Molecular Formular: C26H33N7O2
• Molecular Mass: 475.58592
• Monoisotopic Mass: 475.26957333
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1cc(n[nH]1)C(C)C)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1[nH]nc(c1)C(C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H33N7O2/c1-4-33-23-10-11-32(25(34)22-16-21(18(2)3)27-28-22)17-20(23)24(29-33)26(35)31-14-12-30(13-15-31)19-8-6-5-7-9-19/h5-9,16,18H,4,10-15,17H2,1-3H3,(H,27,28)
• InChIKey: HRCLAHKCMKDSIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -7.09
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.528971
• LogD (pH = 7.4): 2.5306447
• Log P: 2.5327275
• Molar Refractivity: 148.8981 cm^3
• Polarizability: 50.45096 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.717248
• H Acceptors: 5