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

• ChemBase ID: 739165
• Molecular Formular: C16H26N8O
• Molecular Mass: 346.43064
• Monoisotopic Mass: 346.22295749
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1ncnn1CCC)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C16H26N8O/c1-3-8-23-15(18-10-19-23)11(2)20-16(25)14-9-24(22-21-14)13-6-4-12(17)5-7-13/h9-13H,3-8,17H2,1-2H3,(H,20,25)/t11?,12-,13+
• InChIKey: QNSVOLWTHXRJNF-YHWZYXNKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.706268
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2547596
• LogD (pH = 7.4): -1.9663706
• Log P: 0.59662354
• Molar Refractivity: 117.0463 cm^3
• Polarizability: 35.569572 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: -0.61
• LOG S: -2.52
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 6