3-ethyl-5-hydroxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)adamantane-1-carboxamide

• ChemBase ID: 384111
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: C12(C(=O)NCc3nnn[nH]3)CC3(CC(C1)(CC(C2)C3)CC)O
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NCc1[nH]nnn1
• InChI: InChI=1S/C15H23N5O2/c1-2-13-3-10-4-14(7-13,9-15(22,5-10)8-13)12(21)16-6-11-17-19-20-18-11/h10,22H,2-9H2,1H3,(H,16,21)(H,17,18,19,20)
• InChIKey: HZAMKVWNDSOUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-hydroxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)adamantane-1-carboxamide
• IUPAC Traditional name: 3-ethyl-5-hydroxy-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)adamantane-1-carboxamide
• Synonyms: 3-ethyl-5-hydroxy-N-(1H-tetrazol-5-ylmethyl)adamantane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.113321
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9218961
• LogD (pH = 7.4): -1.3235363
• Log P: 0.2793477
• Molar Refractivity: 82.0656 cm^3
• Polarizability: 30.883005 Å^3
• Polar Surface Area: 103.79 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: 0.1
• LOG S: -2.82
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4