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

• ChemBase ID: 863429
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)c2ccc(c3[nH]ncc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccn[nH]1)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C20H22N6O/c27-20(16-5-3-14(4-6-16)18-7-10-21-22-18)25-11-8-17(9-12-25)26-13-19(23-24-26)15-1-2-15/h3-7,10,13,15,17H,1-2,8-9,11-12H2,(H,21,22)
• InChIKey: KGSDPIHTOSHPFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.777688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9105288
• LogD (pH = 7.4): 1.9106622
• Log P: 1.9106818
• Molar Refractivity: 114.403 cm^3
• Polarizability: 39.628773 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.68
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4