1-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea

• ChemBase ID: 515024
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)NCC[C@H]2NCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc2c([nH]1)cccc2)NCC[C@@H]1CCCN1
• InChI: InChI=1S/C20H23N5O/c26-20(22-13-11-15-4-3-12-21-15)23-16-9-7-14(8-10-16)19-24-17-5-1-2-6-18(17)25-19/h1-2,5-10,15,21H,3-4,11-13H2,(H,24,25)(H2,22,23,26)/t15-/m0/s1
• InChIKey: XQCSBIOSXBHQHI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea
• IUPAC Traditional name: 1-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-N'-{2-[(2S)-pyrrolidin-2-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.69694
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.8239356
• LogD (pH = 7.4): -0.5762831
• Log P: 2.025952
• Molar Refractivity: 113.3075 cm^3
• Polarizability: 40.964413 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.97
• LOG S: -4.28
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 5