4-{1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

• ChemBase ID: 852677
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1nc(cn1Cc1cn(nc1)CCC)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCCn1ncc(c1)Cn1nnc(c1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H17N5O2/c1-2-7-20-9-12(8-17-20)10-21-11-15(18-19-21)13-3-5-14(6-4-13)16(22)23/h3-6,8-9,11H,2,7,10H2,1H3,(H,22,23)
• InChIKey: CCWDPVDTXVKQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(1-propylpyrazol-4-yl)methyl]-1,2,3-triazol-4-yl}benzoic acid
• Synonyms: 4-{1-[(1-propyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8515434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0867518
• LogD (pH = 7.4): -0.49706426
• Log P: 2.742552
• Molar Refractivity: 108.1274 cm^3
• Polarizability: 33.14514 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.12
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6