3-cyclohexyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 758692
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H21N5O3/c22-14-11(8-18-16(24)20-14)6-7-17-15(23)12-9-19-21-13(12)10-4-2-1-3-5-10/h8-10H,1-7H2,(H,17,23)(H,19,21)(H2,18,20,22,24)
• InChIKey: WKGJNSBWIPSANV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-cyclohexyl-N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-cyclohexyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845095
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.6632144
• LogD (pH = 7.4): 0.6618027
• Log P: 0.66334516
• Molar Refractivity: 88.109 cm^3
• Polarizability: 32.802486 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.69
• LOG S: -3.06
• Polar Surface Area: 123.5 Å^2
• Rotatable Bonds: 5