N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 491883
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: N1(C[C@H](NC(=O)c2c[nH]nc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1c[nH]nc1)C(C)C
• InChI: InChI=1S/C12H20N4O2/c1-8(2)16-6-10(11(7-16)18-3)15-12(17)9-4-13-14-5-9/h4-5,8,10-11H,6-7H2,1-3H3,(H,13,14)(H,15,17)/t10-,11-/m0/s1
• InChIKey: WDTXUQBBQYCJRO-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.009461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.40647
• LogD (pH = 7.4): -0.64716953
• Log P: -0.27409747
• Molar Refractivity: 69.3219 cm^3
• Polarizability: 26.228323 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.23
• LOG S: -2.15
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4