3-[(1-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 640984
• Molecular Formular: C18H14N6O2S
• Molecular Mass: 378.40776
• Monoisotopic Mass: 378.08989472
• SMILES: n1(c(=O)oc2c1cccc2)Cc1nnn(c1)Cc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=c1oc2c(n1Cc1nnn(c1)Cc1c[nH]nc1c1cccs1)cccc2
• InChI: InChI=1S/C18H14N6O2S/c25-18-24(14-4-1-2-5-15(14)26-18)11-13-10-23(22-20-13)9-12-8-19-21-17(12)16-6-3-7-27-16/h1-8,10H,9,11H2,(H,19,21)
• InChIKey: XWQFXKMGVHDZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-[(1-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]-1,3-benzoxazol-2-one
• Synonyms: 3-[(1-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898418
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8874762
• LogD (pH = 7.4): 2.8875024
• Log P: 2.8875027
• Molar Refractivity: 110.685 cm^3
• Polarizability: 38.471855 Å^3
• Polar Surface Area: 88.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.64
• Polar Surface Area: 94.53 Å^2
• Rotatable Bonds: 5