1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxylic acid

• ChemBase ID: 794457
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C15H17N5O3/c1-19-6-7-20(8-12(19)15(22)23)14(21)11-4-2-10(3-5-11)13-16-9-17-18-13/h2-5,9,12H,6-8H2,1H3,(H,22,23)(H,16,17,18)
• InChIKey: MJHRZGMQFQMNGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxylic acid
• Synonyms: 1-methyl-4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0712054
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0730102
• LogD (pH = 7.4): -2.3073187
• Log P: -2.0700371
• Molar Refractivity: 95.0824 cm^3
• Polarizability: 31.765036 Å^3
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.02
• LOG S: -4.86
• Polar Surface Area: 102.42 Å^2
• Rotatable Bonds: 3