N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 399992
• Molecular Formular: C22H25N5O3
• Molecular Mass: 407.4656
• Monoisotopic Mass: 407.19573969
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H25N5O3/c1-22(2,3)13-7-9-14(10-8-13)27-18-6-4-5-17(15(18)12-24-27)25-19(28)16-11-23-21(30)26-20(16)29/h7-12,17H,4-6H2,1-3H3,(H,25,28)(H2,23,26,29,30)
• InChIKey: VUKNUWQZTCWIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.974583
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2566953
• LogD (pH = 7.4): 2.2456357
• Log P: 2.25692
• Molar Refractivity: 112.616 cm^3
• Polarizability: 43.119915 Å^3
• Polar Surface Area: 105.12 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: 2.54
• LOG S: -4.34
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 4