2-[5-(1H-indol-6-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 389059
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: n1c(n(nc1C1CCOCC1)CC(=O)O)c1cc2[nH]ccc2cc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc2c(c1)[nH]cc2)C1CCOCC1
• InChI: InChI=1S/C17H18N4O3/c22-15(23)10-21-17(13-2-1-11-3-6-18-14(11)9-13)19-16(20-21)12-4-7-24-8-5-12/h1-3,6,9,12,18H,4-5,7-8,10H2,(H,22,23)
• InChIKey: WABINKKOBRHNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1H-indol-6-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [5-(1H-indol-6-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [5-(1H-indol-6-yl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0579066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73064095
• LogD (pH = 7.4): -0.9624679
• Log P: 2.1866467
• Molar Refractivity: 109.7833 cm^3
• Polarizability: 35.007748 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -2.52
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 4