N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-(2-aminoethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 509037
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: c1(nnn(c1)CCN)C(=O)N[C@@H]1[C@@H]2[C@H](CC1)CCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)N[C@H]1CC[C@H]2[C@@H]1CCC2
• InChI: InChI=1S/C13H21N5O/c14-6-7-18-8-12(16-17-18)13(19)15-11-5-4-9-2-1-3-10(9)11/h8-11H,1-7,14H2,(H,15,19)/t9-,10-,11-/m0/s1
• InChIKey: HNYWIYHSLSOVIY-DCAQKATOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-(2-aminoethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1S,3aS,6aS)-octahydropentalen-1-yl]-1-(2-aminoethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(1S*,3aS*,6aS*)-octahydropentalen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.840077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3290195
• LogD (pH = 7.4): -1.5009977
• Log P: 0.67094946
• Molar Refractivity: 83.1035 cm^3
• Polarizability: 27.534029 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.16
• LOG S: -2.57
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4