N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 712599
• Molecular Formular: C23H22N4O2
• Molecular Mass: 386.44638
• Monoisotopic Mass: 386.17427596
• SMILES: n1c(oc2c1cc(C(=O)NCc1n[nH]c3c1CCC3)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H22N4O2/c28-23(24-14-20-17-7-4-8-18(17)26-27-20)16-10-11-21-19(13-16)25-22(29-21)12-9-15-5-2-1-3-6-15/h1-3,5-6,10-11,13H,4,7-9,12,14H2,(H,24,28)(H,26,27)
• InChIKey: WOGLGJKJLWICBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(2-phenylethyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.267095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6779492
• LogD (pH = 7.4): 3.6780617
• Log P: 3.6780632
• Molar Refractivity: 111.1523 cm^3
• Polarizability: 42.660973 Å^3
• Polar Surface Area: 83.81 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: 3.53
• LOG S: -6.46
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6