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

• ChemBase ID: 544376
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1nc(cn1C(C)C)NC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c1-13(2)23-11-17(21-22-23)20-18(24)19-15-9-6-10-16(15)25-12-14-7-4-3-5-8-14/h3-5,7-8,11,13,15-16H,6,9-10,12H2,1-2H3,(H2,19,20,24)/t15-,16-/m1/s1
• InChIKey: KSWVXYYTIFSTAZ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.911258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1633077
• LogD (pH = 7.4): 3.1631823
• Log P: 3.1633093
• Molar Refractivity: 108.3742 cm^3
• Polarizability: 36.500164 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.45
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 6