1-(3-fluorobenzoyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 668036
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: c1(n(c(nn1)C1CN(C(=O)c2cc(F)ccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H21FN6O/c1-24-17(13-26-10-4-8-21-26)22-23-18(24)15-6-3-9-25(12-15)19(27)14-5-2-7-16(20)11-14/h2,4-5,7-8,10-11,15H,3,6,9,12-13H2,1H3
• InChIKey: WXOIZWAILJTXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzoyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-(3-fluorobenzoyl)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(3-fluorobenzoyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3325847
• LogD (pH = 7.4): 1.332865
• Log P: 1.3328686
• Molar Refractivity: 112.1398 cm^3
• Polarizability: 36.809803 Å^3
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.74
• LOG S: -2.52
• Polar Surface Area: 68.84 Å^2
• Rotatable Bonds: 4