1-cycloheptyl-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 767840
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(C3CCCCCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1C1CCCCCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H26N6O/c26-19(18-11-6-12-24(18)16-8-3-1-2-4-9-16)21-15-7-5-10-17(13-15)25-14-20-22-23-25/h5,7,10,13-14,16,18H,1-4,6,8-9,11-12H2,(H,21,26)
• InChIKey: WHGZTNSNEXGTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-cycloheptyl-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143596
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.20334329
• LogD (pH = 7.4): 1.3863907
• Log P: 3.001472
• Molar Refractivity: 104.1864 cm^3
• Polarizability: 39.02203 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.92
• LOG S: -2.91
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4