2-(adamantan-1-ylformamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 661785
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(C(NC(=O)C23CC4CC(C2)CC(C3)C4)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C18H25N3O3/c1-9-14(10(2)21-20-9)15(16(22)23)19-17(24)18-6-11-3-12(7-18)5-13(4-11)8-18/h11-13,15H,3-8H2,1-2H3,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: UOWHGDACRTXKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylformamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (adamantan-1-ylformamido)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• Synonyms: [(1-adamantylcarbonyl)amino](3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8962958
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.11059232
• LogD (pH = 7.4): -1.4305996
• Log P: 1.3383503
• Molar Refractivity: 88.9783 cm^3
• Polarizability: 34.174973 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.93
• LOG S: -3.26
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4