N-{3-[(pyridin-3-yl)amino]propyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 854734
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCCNc1cnccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C17H25N7O/c18-13-4-6-15(7-5-13)24-12-16(22-23-24)17(25)21-10-2-9-20-14-3-1-8-19-11-14/h1,3,8,11-13,15,20H,2,4-7,9-10,18H2,(H,21,25)/t13-,15+
• InChIKey: BFSNAFHAALYSAJ-OTVXOJSOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(pyridin-3-yl)amino]propyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(pyridin-3-ylamino)propyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[3-(pyridin-3-ylamino)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747388
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.4342113
• LogD (pH = 7.4): -2.8432028
• Log P: -0.26775214
• Molar Refractivity: 108.254 cm^3
• Polarizability: 36.25098 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.59
• LOG S: -1.66
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 7