3-phenyl-N-(1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 620611
• Molecular Formular: C22H27N7O2
• Molecular Mass: 421.49548
• Monoisotopic Mass: 421.22262314
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2ncnc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCn1cncn1)CCc1ccccc1
• InChI: InChI=1S/C22H27N7O2/c30-21(7-6-18-4-2-1-3-5-18)26-20-8-12-24-29(20)19-9-13-27(14-10-19)22(31)11-15-28-17-23-16-25-28/h1-5,8,12,16-17,19H,6-7,9-11,13-15H2,(H,26,30)
• InChIKey: YKBRGINRFBSKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-(1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: 3-phenyl-N-(2-{1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)propanamide
• Synonyms: 3-phenyl-N-(1-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.518038
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9133265
• LogD (pH = 7.4): 0.9136399
• Log P: 0.9136442
• Molar Refractivity: 140.3987 cm^3
• Polarizability: 44.209267 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.7
• LOG S: -5.39
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 8