1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 850104
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(nnn(c1)CCN)C(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C16H22N6O2/c17-6-8-22-12-15(19-20-22)16(23)21(11-14-5-3-9-24-14)10-13-4-1-2-7-18-13/h1-2,4,7,12,14H,3,5-6,8-11,17H2
• InChIKey: OVRLOKVOAOHPMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1037164
• LogD (pH = 7.4): -2.258528
• Log P: -0.086049415
• Molar Refractivity: 99.9562 cm^3
• Polarizability: 33.977436 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.7
• LOG S: -1.02
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 7