2-[3-(furan-2-yl)-5-[1-(pyridin-2-yl)piperidin-3-yl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 732881
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1c(nn(c1C1CN(c2ncccc2)CCC1)CC(=O)O)c1occc1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCCN(C1)c1ccccn1)c1ccco1
• InChI: InChI=1S/C18H19N5O3/c24-16(25)12-23-18(20-17(21-23)14-6-4-10-26-14)13-5-3-9-22(11-13)15-7-1-2-8-19-15/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,24,25)
• InChIKey: IQJPCFGKTKYDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-[1-(pyridin-2-yl)piperidin-3-yl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(furan-2-yl)-5-[1-(pyridin-2-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: [3-(2-furyl)-5-(1-pyridin-2-ylpiperidin-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.102616
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.93326485
• LogD (pH = 7.4): 0.029190797
• Log P: 0.9762423
• Molar Refractivity: 116.6902 cm^3
• Polarizability: 35.881035 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.41
• LOG S: -2.59
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5