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

• ChemBase ID: 460024
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N8O/c20-14-6-8-15(9-7-14)27-12-16(23-26-27)19(28)21-11-10-17-22-18(25-24-17)13-4-2-1-3-5-13/h1-5,12,14-15H,6-11,20H2,(H,21,28)(H,22,24,25)/t14-,15+
• InChIKey: XYIDAXUIEBNCAR-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.761333
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6353625
• LogD (pH = 7.4): -1.0710918
• Log P: 0.11918702
• Molar Refractivity: 128.1743 cm^3
• Polarizability: 40.356327 Å^3
• Polar Surface Area: 127.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.47
• LOG S: -2.38
• Polar Surface Area: 127.4 Å^2
• Rotatable Bonds: 6