1-(2-aminoethyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 681544
• Molecular Formular: C13H20N8O
• Molecular Mass: 304.3509
• Monoisotopic Mass: 304.1760073
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C13H20N8O/c14-5-7-20-9-10(16-19-20)13(22)15-8-12-18-17-11-4-2-1-3-6-21(11)12/h9H,1-8,14H2,(H,15,22)
• InChIKey: YQNBAGZLKQRSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.586704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.1353183
• LogD (pH = 7.4): -3.3066967
• Log P: -1.2409678
• Molar Refractivity: 93.4166 cm^3
• Polarizability: 30.014519 Å^3
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.75
• LOG S: -1.24
• Polar Surface Area: 116.54 Å^2
• Rotatable Bonds: 5