4-{[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 615674
• Molecular Formular: C19H22N6O3
• Molecular Mass: 382.41638
• Monoisotopic Mass: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(n[nH]c2)C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H22N6O3/c26-18(27)16-15(10-20-21-16)12-24-8-6-14(7-9-24)17-22-23-19(28)25(17)11-13-4-2-1-3-5-13/h1-5,10,14H,6-9,11-12H2,(H,20,21)(H,23,28)(H,26,27)
• InChIKey: SEHYNPKTSCLRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8038304
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7837141
• LogD (pH = 7.4): -0.8213675
• Log P: -0.7843399
• Molar Refractivity: 103.5854 cm^3
• Polarizability: 38.83051 Å^3
• Polar Surface Area: 113.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.4
• LOG S: -2.96
• Polar Surface Area: 119.9 Å^2
• Rotatable Bonds: 6