3-methyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-phenylbutanamide

• ChemBase ID: 864390
• Molecular Formular: C20H29N3O
• Molecular Mass: 327.46376
• Monoisotopic Mass: 327.23106256
• SMILES: c1(n(ncc1C)C(CC)CC)NC(=O)C(c1ccccc1)C(C)C
• Canonical SMILES: CCC(n1ncc(c1NC(=O)C(c1ccccc1)C(C)C)C)CC
• InChI: InChI=1S/C20H29N3O/c1-6-17(7-2)23-19(15(5)13-21-23)22-20(24)18(14(3)4)16-11-9-8-10-12-16/h8-14,17-18H,6-7H2,1-5H3,(H,22,24)
• InChIKey: URXFFJPNKDKESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-phenylbutanamide
• IUPAC Traditional name: 3-methyl-N-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-phenylbutanamide
• Synonyms: N-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-3-methyl-2-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.890464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1688085
• LogD (pH = 7.4): 5.1688695
• Log P: 5.1688704
• Molar Refractivity: 110.7803 cm^3
• Polarizability: 38.03519 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.97
• LOG S: -4.98
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 7