N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide

• ChemBase ID: 749268
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: C1(=O)N(c2c(C(=O)NCc3n[nH]c4c3CCC4)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H19N5O3/c24-16-8-9-23(18(26)20-16)15-7-2-1-4-12(15)17(25)19-10-14-11-5-3-6-13(11)21-22-14/h1-2,4,7H,3,5-6,8-10H2,(H,19,25)(H,21,22)(H,20,24,26)
• InChIKey: XZKHDGQQQBFKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• Synonyms: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123609
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.62453777
• LogD (pH = 7.4): 0.6245688
• Log P: 0.6246514
• Molar Refractivity: 95.0854 cm^3
• Polarizability: 35.15355 Å^3
• Polar Surface Area: 107.19 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: -0.58
• LOG S: -2.59
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4