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

• ChemBase ID: 573023
• Molecular Formular: C20H26N8O
• Molecular Mass: 394.47344
• Monoisotopic Mass: 394.22295749
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C20H26N8O/c21-16-6-8-17(9-7-16)28-12-19(25-26-28)20(29)24-18(15-4-2-1-3-5-15)10-11-27-14-22-13-23-27/h1-5,12-14,16-18H,6-11,21H2,(H,24,29)/t16-,17+,18?
• InChIKey: JXKQMXYGQDLZCZ-JWTNVVGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.830265
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8547894
• LogD (pH = 7.4): -1.5666107
• Log P: 1.013199
• Molar Refractivity: 132.5774 cm^3
• Polarizability: 41.525772 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.19
• LOG S: -3.55
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 7