4-(1H-pyrazol-4-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}butanamide

• ChemBase ID: 711623
• Molecular Formular: C13H22N4O
• Molecular Mass: 250.33998
• Monoisotopic Mass: 250.17936134
• SMILES: n1[nH]cc(c1)CCCC(=O)NCC[C@H]1NCCC1
• Canonical SMILES: O=C(NCC[C@@H]1CCCN1)CCCc1c[nH]nc1
• InChI: InChI=1S/C13H22N4O/c18-13(5-1-3-11-9-16-17-10-11)15-8-6-12-4-2-7-14-12/h9-10,12,14H,1-8H2,(H,15,18)(H,16,17)/t12-/m0/s1
• InChIKey: SHZCYEBJKYNIOR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}butanamide
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}butanamide
• Synonyms: 4-(1H-pyrazol-4-yl)-N-{2-[(2S)-pyrrolidin-2-yl]ethyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.304862
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.8586621
• LogD (pH = 7.4): -2.7649562
• Log P: 0.38216975
• Molar Refractivity: 71.7749 cm^3
• Polarizability: 27.557608 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.08
• LOG S: -2.4
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7