N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase ID: 608047
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-16(6-8-22-9-7-17(25)21-18(22)26)19-10-15-11-20-23(13-15)12-14-4-2-1-3-5-14/h1-5,7,9,11,13H,6,8,10,12H2,(H,19,24)(H,21,25,26)
• InChIKey: XPJJSNXQLVESQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.76203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.37682953
• LogD (pH = 7.4): 0.37505868
• Log P: 0.37692085
• Molar Refractivity: 106.4975 cm^3
• Polarizability: 35.916504 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.8
• LOG S: -2.4
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 7