N-[1-(pyrazin-2-yl)piperidin-4-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 406578
• Molecular Formular: C18H26N8O
• Molecular Mass: 370.45204
• Monoisotopic Mass: 370.22295749
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C18H26N8O/c19-13-1-3-15(4-2-13)26-12-16(23-24-26)18(27)22-14-5-9-25(10-6-14)17-11-20-7-8-21-17/h7-8,11-15H,1-6,9-10,19H2,(H,22,27)/t13-,15+
• InChIKey: TYDTWTRWTXSBEC-OTVXOJSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrazin-2-yl)piperidin-4-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(pyrazin-2-yl)piperidin-4-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-(1-pyrazin-2-ylpiperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.852652
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1648815
• LogD (pH = 7.4): -2.8768947
• Log P: -0.2944956
• Molar Refractivity: 113.212 cm^3
• Polarizability: 38.331673 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.8
• LOG S: -2.53
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 4