N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase ID: 643192
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H20N8O/c26-17(14-3-1-13(2-4-14)9-25-12-20-22-23-25)21-15-5-7-16(8-6-15)24-10-18-19-11-24/h1-4,10-12,15-16H,5-9H2,(H,21,26)/t15-,16-
• InChIKey: PLCRQMIQOJCMRB-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• Synonyms: 4-(1H-tetrazol-1-ylmethyl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121565
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.200368
• LogD (pH = 7.4): 0.20062715
• Log P: 0.20063046
• Molar Refractivity: 110.6704 cm^3
• Polarizability: 35.40674 Å^3
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.21
• LOG S: -3.26
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 5