1-{4-[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 749857
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)N1CCN(C(=O)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)N1CCN(CC1)C(=O)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H35N5O2/c1-3-9-27-20-8-7-18(25-14-12-24(13-15-25)17(2)28)16-19(20)21(23-27)22(29)26-10-5-4-6-11-26/h18H,3-16H2,1-2H3
• InChIKey: FFUXWARSNWBDFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-(piperidine-1-carbonyl)-1-propyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl}ethanone
• Synonyms: 5-(4-acetyl-1-piperazinyl)-3-(1-piperidinylcarbonyl)-1-propyl-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22047982
• LogD (pH = 7.4): 1.3511714
• Log P: 1.4270349
• Molar Refractivity: 126.1071 cm^3
• Polarizability: 43.45113 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -2.79
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 2