4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 849842
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O2/c1-25-10-11-26(13-20(25)7-6-18(27)22-9-8-20)19(28)17-12-16(23-24-17)14-2-4-15(21)5-3-14/h2-5,12H,6-11,13H2,1H3,(H,22,27)(H,23,24)
• InChIKey: RQTMGNPTICCHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.41048
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4118156
• LogD (pH = 7.4): 0.30106127
• Log P: 0.6463199
• Molar Refractivity: 104.2395 cm^3
• Polarizability: 40.285706 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.61
• LOG S: -2.8
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 2