N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 727392
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1nc(on1)C1CCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C17H25N7O2/c18-12-4-6-13(7-5-12)24-10-14(21-23-24)16(25)19-9-8-15-20-17(26-22-15)11-2-1-3-11/h10-13H,1-9,18H2,(H,19,25)/t12-,13+
• InChIKey: OBXVSSNXCIPTRF-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.742427
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.194968
• LogD (pH = 7.4): -1.8127265
• Log P: 0.8348214
• Molar Refractivity: 107.1424 cm^3
• Polarizability: 35.905434 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.55
• LOG S: -2.66
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 6