(3R,4R)-3-cyclopropyl-4-methyl-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol

• ChemBase ID: 746469
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: c1(C(=O)N2C[C@]([C@@H](C2)C)(C2CC2)O)cc(n[nH]1)C(C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C15H23N3O2/c1-9(2)12-6-13(17-16-12)14(19)18-7-10(3)15(20,8-18)11-4-5-11/h6,9-11,20H,4-5,7-8H2,1-3H3,(H,16,17)/t10-,15+/m1/s1
• InChIKey: LVVUUPYBOCRXJJ-BMIGLBTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclopropyl-4-methyl-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-ol
• IUPAC Traditional name: (3R,4R)-3-cyclopropyl-1-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-methylpyrrolidin-3-ol
• Synonyms: (3R*,4R*)-3-cyclopropyl-1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-methylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.719842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3119589
• LogD (pH = 7.4): 1.3100601
• Log P: 1.312085
• Molar Refractivity: 77.3945 cm^3
• Polarizability: 29.33584 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.06
• LOG S: -2.48
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3