N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase ID: 519062
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1[nH]cc(c1)CCCC(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(NCCN1CCC(C1)c1ccccc1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c24-19(8-4-5-16-13-21-22-14-16)20-10-12-23-11-9-18(15-23)17-6-2-1-3-7-17/h1-3,6-7,13-14,18H,4-5,8-12,15H2,(H,20,24)(H,21,22)
• InChIKey: PCUWVQBNHFKOMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC Traditional name: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• Synonyms: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.304927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.77313924
• LogD (pH = 7.4): 0.9685138
• Log P: 2.1442676
• Molar Refractivity: 97.1006 cm^3
• Polarizability: 37.075405 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -2.97
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 8