N-{3-[(5-methylpyridin-2-yl)amino]propyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 425533
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCCNc1ncc(cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C18H27N7O/c1-13-3-8-17(22-11-13)20-9-2-10-21-18(26)16-12-25(24-23-16)15-6-4-14(19)5-7-15/h3,8,11-12,14-15H,2,4-7,9-10,19H2,1H3,(H,20,22)(H,21,26)/t14-,15+
• InChIKey: RVVVTDHHMBILQX-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.747396
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.2364075
• LogD (pH = 7.4): -1.8759472
• Log P: 0.84008384
• Molar Refractivity: 113.6087 cm^3
• Polarizability: 38.011578 Å^3
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.31
• LOG S: -3.38
• Polar Surface Area: 110.75 Å^2
• Rotatable Bonds: 7