1-[3-(1H-imidazol-5-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea

• ChemBase ID: 487742
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: N1(C[C@H](NC(=O)Nc2cc(c3[nH]cnc3)ccc2)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)Nc1cccc(c1)c1cnc[nH]1)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-12(2)23-9-16(17(10-23)25-3)22-18(24)21-14-6-4-5-13(7-14)15-8-19-11-20-15/h4-8,11-12,16-17H,9-10H2,1-3H3,(H,19,20)(H2,21,22,24)/t16-,17-/m0/s1
• InChIKey: RFCUOCNYJHZPIA-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-imidazol-5-yl)phenyl]-3-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]urea
• IUPAC Traditional name: 1-[3-(3H-imidazol-4-yl)phenyl]-3-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea
• Synonyms: N-[3-(1H-imidazol-5-yl)phenyl]-N'-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.238395
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9156415
• LogD (pH = 7.4): 0.31654766
• Log P: 1.2429044
• Molar Refractivity: 98.0643 cm^3
• Polarizability: 38.47744 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.05
• LOG S: -3.46
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 5