2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}pyrrolidine-1-carboxamide

• ChemBase ID: 676658
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2c3oc4c(c3ccc2)CCCC4)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C20H23N5O2/c1-12-21-19(24-23-12)16-9-5-11-25(16)20(26)22-15-8-4-7-14-13-6-2-3-10-17(13)27-18(14)15/h4,7-8,16H,2-3,5-6,9-11H2,1H3,(H,22,26)(H,21,23,24)
• InChIKey: ZOTSEFLPWWAOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-(5-methyl-2H-1,2,4-triazol-3-yl)-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}pyrrolidine-1-carboxamide
• Synonyms: 2-(3-methyl-1H-1,2,4-triazol-5-yl)-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.333203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4963183
• LogD (pH = 7.4): 3.450497
• Log P: 3.4969873
• Molar Refractivity: 104.4577 cm^3
• Polarizability: 39.281384 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.88
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 2