N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase ID: 599255
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1n(c2c(c1CNC(=O)CCC1C(=O)NC(=O)N1)cc(cc2)C)C
• Canonical SMILES: O=C(NCc1nn(c2c1cc(C)cc2)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C16H19N5O3/c1-9-3-5-13-10(7-9)12(20-21(13)2)8-17-14(22)6-4-11-15(23)19-16(24)18-11/h3,5,7,11H,4,6,8H2,1-2H3,(H,17,22)(H2,18,19,23,24)
• InChIKey: VDOPVRLQUYOFLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC Traditional name: N-[(1,5-dimethylindazol-3-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• Synonyms: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(2,5-dioxo-4-imidazolidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.635754
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.051807094
• LogD (pH = 7.4): -0.0542568
• Log P: -0.051769145
• Molar Refractivity: 97.412 cm^3
• Polarizability: 33.97435 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.44
• LOG S: -2.54
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5