(3R,4S)-4-cyclopropyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-amine

• ChemBase ID: 333196
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C17H20N4O/c18-15-10-21(9-14(15)11-1-2-11)17(22)13-5-3-12(4-6-13)16-7-8-19-20-16/h3-8,11,14-15H,1-2,9-10,18H2,(H,19,20)/t14-,15+/m1/s1
• InChIKey: TWGGWOATKADQFJ-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-4-cyclopropyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-amine
• IUPAC Traditional name: (3R,4S)-4-cyclopropyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-amine
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-[4-(1H-pyrazol-3-yl)benzoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.759231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4722214
• LogD (pH = 7.4): -0.46757698
• Log P: 1.5069014
• Molar Refractivity: 85.6616 cm^3
• Polarizability: 33.884422 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.41
• LOG S: -1.71
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 3