1-(2-aminoethyl)-N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 450830
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(C(=O)N([C@H]2[C@H](O)CCCC2)Cc2ccccc2)nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)N([C@@H]1CCCC[C@H]1O)Cc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c19-10-11-22-13-15(20-21-22)18(25)23(12-14-6-2-1-3-7-14)16-8-4-5-9-17(16)24/h1-3,6-7,13,16-17,24H,4-5,8-12,19H2/t16-,17-/m1/s1
• InChIKey: PLAIKUMTXXEJAX-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-benzyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.577167
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6440669
• LogD (pH = 7.4): -0.81632215
• Log P: 1.355929
• Molar Refractivity: 106.7563 cm^3
• Polarizability: 36.61748 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.42
• LOG S: -2.66
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 6