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

• ChemBase ID: 400135
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CC(=O)O)CC1NCCOC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1COCCN1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N5O3/c23-16(24)9-22-15(7-11-10-25-6-5-18-11)20-17(21-22)13-8-19-14-4-2-1-3-12(13)14/h1-4,8,11,18-19H,5-7,9-10H2,(H,23,24)
• InChIKey: NFQBRHOUCSTXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-indol-3-yl)-5-(morpholin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(1H-indol-3-yl)-5-(morpholin-3-ylmethyl)-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(1H-indol-3-yl)-5-(morpholin-3-ylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3264183
• LogD (pH = 7.4): -1.4345206
• Log P: -1.3251157
• Molar Refractivity: 112.7368 cm^3
• Polarizability: 36.55062 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.829536

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.29
• LOG S: -5.32
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 5