1-[3-(4H-1,2,4-triazol-4-yl)benzamido]cyclopentane-1-carboxylic acid

• ChemBase ID: 448097
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: n1(c2cc(C(=O)NC3(C(=O)O)CCCC3)ccc2)cnnc1
• Canonical SMILES: OC(=O)C1(CCCC1)NC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H16N4O3/c20-13(18-15(14(21)22)6-1-2-7-15)11-4-3-5-12(8-11)19-9-16-17-10-19/h3-5,8-10H,1-2,6-7H2,(H,18,20)(H,21,22)
• InChIKey: LXFXGETVQRLGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4H-1,2,4-triazol-4-yl)benzamido]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[3-(1,2,4-triazol-4-yl)benzamido]cyclopentane-1-carboxylic acid
• Synonyms: 1-{[3-(4H-1,2,4-triazol-4-yl)benzoyl]amino}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.494125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.110679
• LogD (pH = 7.4): -2.473336
• Log P: 0.7356754
• Molar Refractivity: 90.7353 cm^3
• Polarizability: 30.240826 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.58
• LOG S: -1.89
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4