N-[(1R,2S)-2-phenylcyclopropyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 642548
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N[C@@H]1C[C@H]1c1ccccc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C16H19N3O/c20-16(8-4-5-12-10-17-18-11-12)19-15-9-14(15)13-6-2-1-3-7-13/h1-3,6-7,10-11,14-15H,4-5,8-9H2,(H,17,18)(H,19,20)/t14-,15+/m0/s1
• InChIKey: GPUVKTNBLOBXJM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-phenylcyclopropyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[(1R,2S)-2-phenylcyclopropyl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-[(1R*,2S*)-2-phenylcyclopropyl]-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1852465
• LogD (pH = 7.4): 2.1853883
• Log P: 2.1853902
• Molar Refractivity: 78.7517 cm^3
• Polarizability: 30.097805 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.04
• LOG S: -2.91
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6