N3-ethyl-N1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1,3-dicarboxamide

• ChemBase ID: 412689
• Molecular Formular: C17H23N7O3
• Molecular Mass: 373.40962
• Monoisotopic Mass: 373.18623763
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CC(C(=O)NCC)CC2)cc(c1)OC
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1cc(OC)cc(c1)n1nnnc1C
• InChI: InChI=1S/C17H23N7O3/c1-4-18-16(25)12-5-6-23(10-12)17(26)19-13-7-14(9-15(8-13)27-3)24-11(2)20-21-22-24/h7-9,12H,4-6,10H2,1-3H3,(H,18,25)(H,19,26)
• InChIKey: FJTWOBZLKUAOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-N1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1,3-dicarboxamide
• IUPAC Traditional name: N3-ethyl-N1-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-1,3-dicarboxamide
• Synonyms: N~3~-ethyl-N~1~-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]pyrrolidine-1,3-dicarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.804431
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.114428915
• LogD (pH = 7.4): -0.1144302
• Log P: -0.11442857
• Molar Refractivity: 102.3243 cm^3
• Polarizability: 37.554203 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: -0.13
• LOG S: -3.12