3-cyclohexyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 758905
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H25N5O2/c1-12-10-13(2)23(18(25)21-12)9-8-19-17(24)15-11-20-22-16(15)14-6-4-3-5-7-14/h10-11,14H,3-9H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: LYXGFZJHOZXWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.334552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4603933
• LogD (pH = 7.4): 1.4600087
• Log P: 1.4605111
• Molar Refractivity: 97.8163 cm^3
• Polarizability: 35.941513 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.57
• LOG S: -3.04
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5