N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 420857
• Molecular Formular: C16H28N4O2
• Molecular Mass: 308.41912
• Monoisotopic Mass: 308.22122616
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)c1cc(nn1C)CC(C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-6-22-15-10-19(4)9-13(15)17-16(21)14-8-12(7-11(2)3)18-20(14)5/h8,11,13,15H,6-7,9-10H2,1-5H3,(H,17,21)/t13-,15-/m0/s1
• InChIKey: NCPQWQLEKZXGFT-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methyl-3-pyrrolidinyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.492806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76679575
• LogD (pH = 7.4): 0.8750795
• Log P: 1.2354033
• Molar Refractivity: 98.3646 cm^3
• Polarizability: 33.415043 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -1.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6