{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methanamine

• ChemBase ID: 705019
• Molecular Formular: C10H19N5
• Molecular Mass: 209.29136
• Monoisotopic Mass: 209.16404563
• SMILES: c1(ncnn1CC)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1ncnn1CC
• InChI: InChI=1S/C10H19N5/c1-2-15-10(12-8-13-15)7-14-4-3-9(5-11)6-14/h8-9H,2-7,11H2,1H3
• InChIKey: PGDREZYSLKXDEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methanamine
• IUPAC Traditional name: {1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}methanamine
• Synonyms: ({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5883136
• LogD (pH = 7.4): -3.272933
• Log P: -0.645276
• Molar Refractivity: 72.2538 cm^3
• Polarizability: 23.227585 Å^3
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.39
• LOG S: 0.61
• Polar Surface Area: 59.97 Å^2
• Rotatable Bonds: 4