methyl 3-[(adamantan-1-ylformamido)methyl]-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase ID: 578479
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: C12(C(=O)NCc3cc(C(=O)OC)cc(NC(=O)Cn4nccc4)c3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C23CC4CC(C3)CC(C2)C4)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C25H30N4O4/c1-33-23(31)20-8-19(9-21(10-20)28-22(30)15-29-4-2-3-27-29)14-26-24(32)25-11-16-5-17(12-25)7-18(6-16)13-25/h2-4,8-10,16-18H,5-7,11-15H2,1H3,(H,26,32)(H,28,30)
• InChIKey: KVCYYXHACMIEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(adamantan-1-ylformamido)methyl]-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-[(adamantan-1-ylformamido)methyl]-5-[2-(pyrazol-1-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(1-adamantylcarbonyl)amino]methyl}-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.840416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8644907
• LogD (pH = 7.4): 2.864602
• Log P: 2.8646052
• Molar Refractivity: 135.0104 cm^3
• Polarizability: 47.174793 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.1
• LOG S: -5.93
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7