3-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-1-cyclopentylurea

• ChemBase ID: 374147
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(NC1CCCC1)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H27N5O/c25-19(21-15-5-1-2-6-15)20-11-14-9-10-24(12-14)13-18-22-16-7-3-4-8-17(16)23-18/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,22,23)(H2,20,21,25)
• InChIKey: BRHXCUIISHDYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-1-cyclopentylurea
• IUPAC Traditional name: 3-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-1-cyclopentylurea
• Synonyms: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-N'-cyclopentylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480375
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.29439017
• LogD (pH = 7.4): 1.3003793
• Log P: 1.6065128
• Molar Refractivity: 97.7686 cm^3
• Polarizability: 39.16059 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.3
• LOG S: -3.65
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 5