2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazole

• ChemBase ID: 329789
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(c(c2oc(c3n[nH]cc3)cc2)ncc1)[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O1C[C@@H]([C@H](C1)n1ccnc1c1ccc(o1)c1n[nH]cc1)N1CCCC1
• InChI: InChI=1S/C18H21N5O2/c1-2-9-22(8-1)14-11-24-12-15(14)23-10-7-19-18(23)17-4-3-16(25-17)13-5-6-20-21-13/h3-7,10,14-15H,1-2,8-9,11-12H2,(H,20,21)/t14-,15-/m0/s1
• InChIKey: RMINVOQQGKBBHF-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazole
• IUPAC Traditional name: 2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazole
• Synonyms: 3-(5-{1-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-imidazol-2-yl}-2-furyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.106373
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2865388
• LogD (pH = 7.4): 0.4671265
• Log P: 1.7462052
• Molar Refractivity: 103.7061 cm^3
• Polarizability: 37.47054 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -2.11
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4