cyclopentyl 4-{2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetamido}benzoate

• ChemBase ID: 468575
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c1([nH]c(nn1)CC(=O)Nc1ccc(C(=O)OC2CCCC2)cc1)C(N)C
• Canonical SMILES: CC(c1nnc([nH]1)CC(=O)Nc1ccc(cc1)C(=O)OC1CCCC1)N
• InChI: InChI=1S/C18H23N5O3/c1-11(19)17-21-15(22-23-17)10-16(24)20-13-8-6-12(7-9-13)18(25)26-14-4-2-3-5-14/h6-9,11,14H,2-5,10,19H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: ZNQYHSUNHAUYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentyl 4-{2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetamido}benzoate
• IUPAC Traditional name: cyclopentyl 4-{2-[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetamido}benzoate
• Synonyms: cyclopentyl 4-({[5-(1-aminoethyl)-4H-1,2,4-triazol-3-yl]acetyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.730445
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0455909
• LogD (pH = 7.4): 0.53687066
• Log P: 0.917649
• Molar Refractivity: 99.0239 cm^3
• Polarizability: 37.031258 Å^3
• Polar Surface Area: 122.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.68
• LOG S: -2.39
• Polar Surface Area: 122.99 Å^2
• Rotatable Bonds: 7