2-[4-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazol-1-yl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide

• ChemBase ID: 626860
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: n1nc(cn1C(C)C)NC(=O)Cn1ncc(c2c3c4c(cc2)CCc4ccc3)c1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)Cn1ncc(c1)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H22N6O/c1-14(2)28-12-20(25-26-28)24-21(29)13-27-11-17(10-23-27)18-9-8-16-7-6-15-4-3-5-19(18)22(15)16/h3-5,8-12,14H,6-7,13H2,1-2H3,(H,24,29)
• InChIKey: CDRKVTWFQMFDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazol-1-yl]-N-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]acetamide
• IUPAC Traditional name: 2-[4-(1,2-dihydroacenaphthylen-5-yl)pyrazol-1-yl]-N-(1-isopropyl-1,2,3-triazol-4-yl)acetamide
• Synonyms: 2-[4-(1,2-dihydroacenaphthylen-5-yl)-1H-pyrazol-1-yl]-N-(1-isopropyl-1H-1,2,3-triazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.842368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9279876
• LogD (pH = 7.4): 3.9278853
• Log P: 3.9280348
• Molar Refractivity: 135.9312 cm^3
• Polarizability: 44.259693 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -5.95
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5