N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase ID: 378120
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCCCCC3)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N[C@H]1CC[C@H]1NC1CCCCCCC1
• InChI: InChI=1S/C21H29N5O/c27-21(17-10-6-7-11-20(17)26-15-22-14-23-26)25-19-13-12-18(19)24-16-8-4-2-1-3-5-9-16/h6-7,10-11,14-16,18-19,24H,1-5,8-9,12-13H2,(H,25,27)/t18-,19+/m1/s1
• InChIKey: STXHCGSPIBMEHK-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide
• Synonyms: N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.10837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07623527
• LogD (pH = 7.4): 0.7657931
• Log P: 3.2961972
• Molar Refractivity: 107.3909 cm^3
• Polarizability: 41.52804 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.27
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5