N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 841593
• Molecular Formular: C23H27N5O3
• Molecular Mass: 421.49218
• Monoisotopic Mass: 421.21138975
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)CCC3
• Canonical SMILES: CCCc1c(cnn1c1ccccc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C23H27N5O3/c1-2-7-18-17(13-24-28(18)16-8-4-3-5-9-16)21(29)25-15-12-20-23(31)26-11-6-10-19(26)22(30)27(20)14-15/h3-5,8-9,13,15,19-20H,2,6-7,10-12,14H2,1H3,(H,25,29)/t15-,19-,20-/m0/s1
• InChIKey: GQXIJIPRAOPMJW-YSSFQJQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• Synonyms: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.710679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1431885
• LogD (pH = 7.4): 1.1432053
• Log P: 1.1432056
• Molar Refractivity: 115.6991 cm^3
• Polarizability: 44.355007 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.38
• LOG S: -3.31
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3