2-{5-[3-(azepan-1-ylmethyl)phenyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase ID: 587317
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1(c(nc(n1)CCOC)c1cc(CN2CCCCCC2)ccc1)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)c1cccc(c1)CN1CCCCCC1)CC(=O)O
• InChI: InChI=1S/C20H28N4O3/c1-27-12-9-18-21-20(24(22-18)15-19(25)26)17-8-6-7-16(13-17)14-23-10-4-2-3-5-11-23/h6-8,13H,2-5,9-12,14-15H2,1H3,(H,25,26)
• InChIKey: FOHZJLGCNJXUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(azepan-1-ylmethyl)phenyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC Traditional name: {5-[3-(azepan-1-ylmethyl)phenyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl}acetic acid
• Synonyms: [5-[3-(azepan-1-ylmethyl)phenyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 40.53753 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.4680789
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.063440494
• LogD (pH = 7.4): -0.062680066
• Log P: -0.061259326
• Molar Refractivity: 126.3846 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 2.58
• LOG S: -6.19