2-({4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid

• ChemBase ID: 476766
• Molecular Formular: C16H13N7O2
• Molecular Mass: 335.32012
• Monoisotopic Mass: 335.11307269
• SMILES: n1n[nH]c(n1)c1ccc(c2c3c(nc(c2)NCC(=O)O)[nH]cc3)cc1
• Canonical SMILES: OC(=O)CNc1cc(c2ccc(cc2)c2nnn[nH]2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H13N7O2/c24-14(25)8-18-13-7-12(11-5-6-17-16(11)19-13)9-1-3-10(4-2-9)15-20-22-23-21-15/h1-7H,8H2,(H,24,25)(H2,17,18,19)(H,20,21,22,23)
• InChIKey: URXQEMHCWANWDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• IUPAC Traditional name: ({4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)acetic acid
• Synonyms: N-{4-[4-(1H-tetrazol-5-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}glycine

CALCULATED PROPERTIES

JChem

• H Donor: 4
• LogD (pH = 5.5): -0.900995
• LogD (pH = 7.4): -2.6005287
• Log P: 0.008109487
• Molar Refractivity: 104.0305 cm^3
• Polarizability: 35.582832 Å^3
• Polar Surface Area: 132.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.007092
• H Acceptors: 7

供应商提供(Chembridge)

• H Donor: 4
• Log P: 1.54
• LOG S: -2.56
• Polar Surface Area: 132.47 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6