N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-3-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 865842
• Molecular Formular: C16H25N5O
• Molecular Mass: 303.4026
• Monoisotopic Mass: 303.20591045
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)CC(n1nccc1)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)CC(n1cccn1)C)C)CC
• InChI: InChI=1S/C16H25N5O/c1-5-14(6-2)21-15(10-12(3)19-21)18-16(22)11-13(4)20-9-7-8-17-20/h7-10,13-14H,5-6,11H2,1-4H3,(H,18,22)
• InChIKey: CVKLYSRRMAVPBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468806
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4331982
• LogD (pH = 7.4): 2.4339182
• Log P: 2.4339278
• Molar Refractivity: 109.4051 cm^3
• Polarizability: 32.996246 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.51
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7