3-tert-butyl-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 774709
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1n(nc(c1)C(C)(C)C)C)C2)CCC3
• Canonical SMILES: O=C1N2CCC[C@@H]2C(=O)N2[C@H]1C[C@@H](C2)NC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C19H27N5O3/c1-19(2,3)15-9-13(22(4)21-15)16(25)20-11-8-14-18(27)23-7-5-6-12(23)17(26)24(14)10-11/h9,11-12,14H,5-8,10H2,1-4H3,(H,20,25)/t11-,12+,14-/m0/s1
• InChIKey: FYJVLWURBQIRFH-SCRDCRAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-tert-butyl-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-2-methylpyrazole-3-carboxamide
• Synonyms: 3-tert-butyl-N-[(2S,5aR,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.506747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16944258
• LogD (pH = 7.4): 0.16950178
• Log P: 0.16950257
• Molar Refractivity: 110.1375 cm^3
• Polarizability: 37.74949 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -2.53
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3