1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzamido]cycloheptane-1-carboxamide

• ChemBase ID: 487473
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC2(C(=O)N)CCCCCC2)cccc1
• Canonical SMILES: NC(=O)C1(CCCCCC1)NC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C16H20N6O2/c17-15(24)16(9-5-1-2-6-10-16)18-14(23)12-8-4-3-7-11(12)13-19-21-22-20-13/h3-4,7-8H,1-2,5-6,9-10H2,(H2,17,24)(H,18,23)(H,19,20,21,22)
• InChIKey: COCZFOWJZDVAHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzamido]cycloheptane-1-carboxamide
• IUPAC Traditional name: 1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzamido]cycloheptane-1-carboxamide
• Synonyms: 1-{[2-(1H-tetrazol-5-yl)benzoyl]amino}cycloheptanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1338367
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.28205818
• LogD (pH = 7.4): -0.13131051
• Log P: 1.4711493
• Molar Refractivity: 100.9571 cm^3
• Polarizability: 33.74702 Å^3
• Polar Surface Area: 126.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.52
• LOG S: -2.04
• Polar Surface Area: 126.65 Å^2
• Rotatable Bonds: 4