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

• ChemBase ID: 358733
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C19H24N8O/c1-13(14-2-6-17(7-3-14)27-12-21-11-22-27)23-19(28)18-10-26(25-24-18)16-8-4-15(20)5-9-16/h2-3,6-7,10-13,15-16H,4-5,8-9,20H2,1H3,(H,23,28)/t13?,15-,16+
• InChIKey: UHLRUKJYBVDCJM-VHRNVKJDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.865111
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.701559
• LogD (pH = 7.4): -1.4136204
• Log P: 1.1701678
• Molar Refractivity: 117.8299 cm^3
• Polarizability: 40.346737 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.2
• LOG S: -3.46
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5