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

• ChemBase ID: 786699
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: C1(NC(=O)c2cc(n3nccc3)ccc2)(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C1(CCCc2c1cccc2)NC(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H19N3O3/c25-19(16-7-3-9-17(14-16)24-13-5-12-22-24)23-21(20(26)27)11-4-8-15-6-1-2-10-18(15)21/h1-3,5-7,9-10,12-14H,4,8,11H2,(H,23,25)(H,26,27)
• InChIKey: IVIGTYJNDHULKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4994752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.550971
• LogD (pH = 7.4): 0.17429872
• Log P: 3.4102237
• Molar Refractivity: 101.3136 cm^3
• Polarizability: 38.73853 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -4.17
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4