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

• ChemBase ID: 578317
• Molecular Formular: C17H23N7O2
• Molecular Mass: 357.41022
• Monoisotopic Mass: 357.19132301
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N2CC(C(=O)NCC)CC2)c(cc1)C
• Canonical SMILES: CCNC(=O)C1CCN(C1)C(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C17H23N7O2/c1-4-18-16(25)13-7-8-24(10-13)17(26)19-14-9-12(6-5-11(14)2)15-20-22-23(3)21-15/h5-6,9,13H,4,7-8,10H2,1-3H3,(H,18,25)(H,19,26)
• InChIKey: XXWMLJYJSLZLGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.250177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7959642
• LogD (pH = 7.4): 1.7959636
• Log P: 1.7959642
• Molar Refractivity: 122.1049 cm^3
• Polarizability: 36.767616 Å^3
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.35
• Polar Surface Area: 105.04 Å^2
• Rotatable Bonds: 4