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

• ChemBase ID: 701930
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c12nn(nc1cccc2NC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(Nc1cccc2c1nn(n2)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-25-23-17-11-5-10-16(19(17)24-25)22-20(26)21-15-9-6-12-18(15)27-13-14-7-3-2-4-8-14/h2-5,7-8,10-11,15,18H,6,9,12-13H2,1H3,(H2,21,22,26)/t15-,18-/m1/s1
• InChIKey: XNVHLJCLCQACFX-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.483159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2618213
• LogD (pH = 7.4): 3.261788
• Log P: 3.261822
• Molar Refractivity: 115.1711 cm^3
• Polarizability: 40.304707 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -4.52
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5