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

• ChemBase ID: 471921
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(C3CCCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1C1CCCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H22N6O/c24-17(16-9-4-10-22(16)14-6-1-2-7-14)19-13-5-3-8-15(11-13)23-12-18-20-21-23/h3,5,8,11-12,14,16H,1-2,4,6-7,9-10H2,(H,19,24)
• InChIKey: QHGCTGAESMKUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8321825
• LogD (pH = 7.4): 0.9018044
• Log P: 2.1123347
• Molar Refractivity: 94.9844 cm^3
• Polarizability: 35.34098 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: 2.81
• LOG S: -2.71
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4