2-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]-3-(furan-2-yl)propanoic acid

• ChemBase ID: 735272
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1(nnc(c2n[nH]c(c2)C(C)(C)C)c1)C(C(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)C(n1nnc(c1)c1n[nH]c(c1)C(C)(C)C)Cc1ccco1
• InChI: InChI=1S/C16H19N5O3/c1-16(2,3)14-8-11(17-19-14)12-9-21(20-18-12)13(15(22)23)7-10-5-4-6-24-10/h4-6,8-9,13H,7H2,1-3H3,(H,17,19)(H,22,23)
• InChIKey: ORURURCFRZZCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]-3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: 2-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1,2,3-triazol-1-yl]-3-(furan-2-yl)propanoic acid
• Synonyms: 2-[4-(5-tert-butyl-1H-pyrazol-3-yl)-1H-1,2,3-triazol-1-yl]-3-(2-furyl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.783555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0239296
• LogD (pH = 7.4): -0.52731466
• Log P: 2.7430165
• Molar Refractivity: 97.6402 cm^3
• Polarizability: 33.842117 Å^3
• Polar Surface Area: 109.83 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: 2.32
• LOG S: -3.19
• Polar Surface Area: 109.83 Å^2
• Rotatable Bonds: 6