4-chloro-N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 773960
• Molecular Formular: C17H27ClN4O2
• Molecular Mass: 354.87488
• Monoisotopic Mass: 354.1822538
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCCOC)n(ncc1Cl)CC
• Canonical SMILES: COCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1c(Cl)cnn1CC
• InChI: InChI=1S/C17H27ClN4O2/c1-3-22-16(14(18)9-19-22)17(23)20-15-11-21(7-4-8-24-2)10-13(15)12-5-6-12/h9,12-13,15H,3-8,10-11H2,1-2H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: MODDGNPJALZTEV-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-chloro-N-[(3R,4S)-4-cyclopropyl-1-(3-methoxypropyl)pyrrolidin-3-yl]-2-ethylpyrazole-3-carboxamide
• Synonyms: 4-chloro-N-[(3R*,4S*)-4-cyclopropyl-1-(3-methoxypropyl)-3-pyrrolidinyl]-1-ethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.402136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0917268
• LogD (pH = 7.4): -0.4756882
• Log P: 1.083292
• Molar Refractivity: 106.6258 cm^3
• Polarizability: 36.555492 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -2.4
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8