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

• ChemBase ID: 419639
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: C1(NC(=O)c2cc(n3cnnc3)ccc2)(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCc2c1cccc2)NC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C20H18N4O3/c25-18(15-6-3-8-16(11-15)24-12-21-22-13-24)23-20(19(26)27)10-4-7-14-5-1-2-9-17(14)20/h1-3,5-6,8-9,11-13H,4,7,10H2,(H,23,25)(H,26,27)
• InChIKey: JNLWZKXQBQGVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4H-1,2,4-triazol-4-yl)benzamido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: 1-[3-(1,2,4-triazol-4-yl)benzamido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: 1-{[3-(4H-1,2,4-triazol-4-yl)benzoyl]amino}-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5042968
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26068535
• LogD (pH = 7.4): -1.1109538
• Log P: 2.099448
• Molar Refractivity: 111.1165 cm^3
• Polarizability: 37.87743 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: 1.94
• LOG S: -3.5
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4