2-{5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase ID: 828410
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)CCC)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C17H22N4O2/c1-2-5-11-9-21(10-13(11)18)17(23)15-8-14(19-20-15)12-6-3-4-7-16(12)22/h3-4,6-8,11,13,22H,2,5,9-10,18H2,1H3,(H,19,20)/t11-,13-/m0/s1
• InChIKey: PYEPWSMVXDXDPM-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC Traditional name: 2-{5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• Synonyms: 2-(5-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-1H-pyrazol-3-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.708704
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2188691
• LogD (pH = 7.4): -0.13695335
• Log P: 0.8617739
• Molar Refractivity: 89.3746 cm^3
• Polarizability: 35.221462 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.02
• LOG S: -2.21
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 4