4-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}benzoic acid

• ChemBase ID: 702963
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: n1n[nH]c(n1)CCCn1c(ncc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nccn1CCCc1nnn[nH]1
• InChI: InChI=1S/C14H14N6O2/c21-14(22)11-5-3-10(4-6-11)13-15-7-9-20(13)8-1-2-12-16-18-19-17-12/h3-7,9H,1-2,8H2,(H,21,22)(H,16,17,18,19)
• InChIKey: QARIURLBOVVYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]imidazol-2-yl}benzoic acid
• Synonyms: 4-{1-[3-(1H-tetrazol-5-yl)propyl]-1H-imidazol-2-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7494504
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.53913444
• LogD (pH = 7.4): -2.6623175
• Log P: 0.120148264
• Molar Refractivity: 91.9219 cm^3
• Polarizability: 29.800661 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.0
• LOG S: -2.23
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 6