1-[2-chloro-4-(4H-1,2,4-triazol-4-yl)benzoyl]-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 699966
• Molecular Formular: C17H17ClN6O
• Molecular Mass: 356.80948
• Monoisotopic Mass: 356.11523687
• SMILES: C(=O)(c1c(cc(n2cnnc2)cc1)Cl)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Clc1cc(ccc1C(=O)N1CCCC(C1)c1ccn[nH]1)n1cnnc1
• InChI: InChI=1S/C17H17ClN6O/c18-15-8-13(24-10-20-21-11-24)3-4-14(15)17(25)23-7-1-2-12(9-23)16-5-6-19-22-16/h3-6,8,10-12H,1-2,7,9H2,(H,19,22)
• InChIKey: ZYRZXOQDGUTKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1366777
• LogD (pH = 7.4): 1.1369691
• Log P: 1.136973
• Molar Refractivity: 108.2279 cm^3
• Polarizability: 36.16206 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.92
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3