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

• ChemBase ID: 572239
• Molecular Formular: C15H24N8O
• Molecular Mass: 332.40406
• Monoisotopic Mass: 332.20730743
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C15H24N8O/c1-2-7-22-10-18-20-14(22)8-17-15(24)13-9-23(21-19-13)12-5-3-11(16)4-6-12/h9-12H,2-8,16H2,1H3,(H,17,24)/t11-,12+
• InChIKey: AOEUVARUJWIBJQ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.581164
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.420175
• LogD (pH = 7.4): -3.1311326
• Log P: -0.59014297
• Molar Refractivity: 102.5426 cm^3
• Polarizability: 33.746857 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.96
• LOG S: -2.11
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6