3-({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)benzoic acid

• ChemBase ID: 710001
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)c1cc(C(=O)O)ccc1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H20N4O4/c1-11(14-19-17-10-20(14)7-4-8-24-2)18-15(21)12-5-3-6-13(9-12)16(22)23/h3,5-6,9-11H,4,7-8H2,1-2H3,(H,18,21)(H,22,23)
• InChIKey: PNWKZPWTKRBHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}carbamoyl)benzoic acid
• IUPAC Traditional name: 3-({1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}carbamoyl)benzoic acid
• Synonyms: 3-[({1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}amino)carbonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8877766
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3926044
• LogD (pH = 7.4): -2.9928467
• Log P: 0.2292875
• Molar Refractivity: 89.6994 cm^3
• Polarizability: 32.763058 Å^3
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.7
• LOG S: -2.22
• Polar Surface Area: 106.34 Å^2
• Rotatable Bonds: 8