4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine

• ChemBase ID: 820511
• Molecular Formular: C17H23F3N6
• Molecular Mass: 368.3999296
• Monoisotopic Mass: 368.19362943
• SMILES: c1(c2n[nH]c3c2CCC3)n(nc(n1)CC1CCN(CC1)C)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1n[nH]c2c1CCC2)CC(F)(F)F
• InChI: InChI=1S/C17H23F3N6/c1-25-7-5-11(6-8-25)9-14-21-16(26(24-14)10-17(18,19)20)15-12-3-2-4-13(12)22-23-15/h11H,2-10H2,1H3,(H,22,23)
• InChIKey: VQKMFHLFIHHCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine
• IUPAC Traditional name: 4-[(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl)methyl]-1-methylpiperidine
• Synonyms: 3-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0483265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.038337275
• LogD (pH = 7.4): 1.6505219
• Log P: 3.1727629
• Molar Refractivity: 115.8411 cm^3
• Polarizability: 34.46451 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -3.46
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5