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

• ChemBase ID: 719839
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(nc(nn1CC(=O)O)C1COCC1)Cn1ncc2c1cccc2
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1ncc2c1cccc2)C1COCC1
• InChI: InChI=1S/C16H17N5O3/c22-15(23)9-21-14(18-16(19-21)12-5-6-24-10-12)8-20-13-4-2-1-3-11(13)7-17-20/h1-4,7,12H,5-6,8-10H2,(H,22,23)
• InChIKey: NMJKMDYIYSUAQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 108.0109 cm^3
• Polarizability: 33.39174 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.5912087
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8435321
• LogD (pH = 7.4): -2.317316
• Log P: 0.9440641

供应商提供(Chembridge)

• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.83
• LOG S: -1.9