1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 492055
• Molecular Formular: C12H18N4O
• Molecular Mass: 234.29752
• Monoisotopic Mass: 234.14806122
• SMILES: N1(C(=O)Cn2nccc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)Cn1cccn1
• InChI: InChI=1S/C12H18N4O/c13-11-7-15(6-10(11)9-2-3-9)12(17)8-16-5-1-4-14-16/h1,4-5,9-11H,2-3,6-8,13H2/t10-,11+/m1/s1
• InChIKey: XDPUHYUXZBKANF-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: (3R*,4S*)-4-cyclopropyl-1-(1H-pyrazol-1-ylacetyl)-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.561224
• LogD (pH = 7.4): -2.556881
• Log P: -0.5820978
• Molar Refractivity: 74.9418 cm^3
• Polarizability: 24.996084 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.1
• LOG S: -2.13
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 3