N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-5-phenylpentanamide

• ChemBase ID: 339695
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1(c(c(cn1)C(NC(=O)CCCCc1ccccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)CCCCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-17(20-16-24-26(18(20)2)21-13-8-9-15-23-21)25-22(27)14-7-6-12-19-10-4-3-5-11-19/h3-5,8-11,13,15-17H,6-7,12,14H2,1-2H3,(H,25,27)
• InChIKey: GHXHTAWOMCVWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-5-phenylpentanamide
• IUPAC Traditional name: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-5-phenylpentanamide
• Synonyms: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-5-phenylpentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485621
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.16452
• LogD (pH = 7.4): 4.164645
• Log P: 4.1646466
• Molar Refractivity: 108.5869 cm^3
• Polarizability: 41.221634 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.85
• LOG S: -5.96
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8