1-cyclohexanecarbonyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 500404
• Molecular Formular: C16H26N6O2
• Molecular Mass: 334.41664
• Monoisotopic Mass: 334.2117241
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCCCc2nnn[nH]2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCCCc1nnn[nH]1
• InChI: InChI=1S/C16H26N6O2/c23-15(17-10-4-9-14-18-20-21-19-14)13-8-5-11-22(13)16(24)12-6-2-1-3-7-12/h12-13H,1-11H2,(H,17,23)(H,18,19,20,21)
• InChIKey: KWQJSFJFTXHAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-[3-(1H-tetrazol-5-yl)propyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.444309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3636572
• LogD (pH = 7.4): -0.9708455
• Log P: 0.6221399
• Molar Refractivity: 91.2059 cm^3
• Polarizability: 34.043526 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.07
• LOG S: -3.01
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 6