N-[(3R,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase ID: 605475
• Molecular Formular: C15H23ClN4O2
• Molecular Mass: 326.82172
• Monoisotopic Mass: 326.15095368
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1C[C@@H]([C@@H](NC(=O)CCO)C1)C1CC1
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C15H23ClN4O2/c1-9-15(16)13(19-18-9)8-20-6-11(10-2-3-10)12(7-20)17-14(22)4-5-21/h10-12,21H,2-8H2,1H3,(H,17,22)(H,18,19)/t11-,12+/m1/s1
• InChIKey: UPKHTSNTBVBQCO-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC Traditional name: N-[(3R,4S)-1-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-4-cyclopropylpyrrolidin-3-yl]-3-hydroxypropanamide
• Synonyms: N-{(3R*,4S*)-1-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-4-cyclopropyl-3-pyrrolidinyl}-3-hydroxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.689211
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3418092
• LogD (pH = 7.4): -0.09358994
• Log P: 0.011257312
• Molar Refractivity: 85.6875 cm^3
• Polarizability: 33.011745 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.06
• LOG S: -2.94
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6