4-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamido}benzamide

• ChemBase ID: 864352
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1(ncc(c1)C1=CCN(CC(=O)Nc2ccc(C(=O)N)cc2)CC1)C(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C
• InChI: InChI=1S/C21H27N5O2/c1-21(2,3)26-13-17(12-23-26)15-8-10-25(11-9-15)14-19(27)24-18-6-4-16(5-7-18)20(22)28/h4-8,12-13H,9-11,14H2,1-3H3,(H2,22,28)(H,24,27)
• InChIKey: KNAZMNKOJIGYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]acetamido}benzamide
• IUPAC Traditional name: 4-{2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamido}benzamide
• Synonyms: 4-({[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetyl}amino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64199996
• LogD (pH = 7.4): 1.5535016
• Log P: 1.5951651
• Molar Refractivity: 123.619 cm^3
• Polarizability: 41.56504 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -3.56
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6