2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 370961
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CC=C(c2cn(nc2)C(C)(C)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCC(=CC1)c1cnn(c1)C(C)(C)C)C
• InChI: InChI=1S/C21H32N6O/c1-7-26-16(3)20(15(2)24-26)23-19(28)14-25-10-8-17(9-11-25)18-12-22-27(13-18)21(4,5)6/h8,12-13H,7,9-11,14H2,1-6H3,(H,23,28)
• InChIKey: HDLSBAJUDKOBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)acetamide
• Synonyms: 2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]-N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.426209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1159588
• LogD (pH = 7.4): 1.835871
• Log P: 1.8601243
• Molar Refractivity: 137.9338 cm^3
• Polarizability: 42.669434 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -3.24
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6