1-[2-(1H-imidazol-2-yl)benzoyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 634408
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C21H25N5O/c1-14(2)18-13-19(25-24-18)15-7-11-26(12-8-15)21(27)17-6-4-3-5-16(17)20-22-9-10-23-20/h3-6,9-10,13-15H,7-8,11-12H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: CCVUPDVZLGCBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(5-isopropyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-(3-isopropyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.352733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4034219
• LogD (pH = 7.4): 2.9509006
• Log P: 2.9698513
• Molar Refractivity: 117.2066 cm^3
• Polarizability: 40.567547 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -3.16
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 4