3-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase ID: 578039
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: n1(nnnc1)c1ccc(NC(=O)N[C@H]2[C@H](OCc3ccccc3)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-20(22-16-9-11-17(12-10-16)26-14-21-24-25-26)23-18-7-4-8-19(18)28-13-15-5-2-1-3-6-15/h1-3,5-6,9-12,14,18-19H,4,7-8,13H2,(H2,22,23,27)/t18-,19-/m1/s1
• InChIKey: YXKBQXUZRDHOBL-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• Synonyms: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505946
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.785909
• LogD (pH = 7.4): 2.785909
• Log P: 2.785909
• Molar Refractivity: 108.5678 cm^3
• Polarizability: 40.436726 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -4.21
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 6