(1S,9R)-N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase ID: 748456
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(NC(=O)N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)n(nc(c1)C)CCC(C)C
• Canonical SMILES: CC(CCn1nc(cc1NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)7-8-26-19(9-15(3)23-26)22-21(28)24-11-16-10-17(13-24)18-5-4-6-20(27)25(18)12-16/h4-6,9,14,16-17H,7-8,10-13H2,1-3H3,(H,22,28)/t16-,17+/m1/s1
• InChIKey: WFVVSPNYNJEDPK-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC Traditional name: (1S,9R)-N-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• Synonyms: (1S)-N-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-diene-11-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4966879
• LogD (pH = 7.4): 1.4972196
• Log P: 1.497227
• Molar Refractivity: 122.7964 cm^3
• Polarizability: 41.011524 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -3.82
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 4