1-[2-(piperidin-2-yl)ethyl]-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: 475978
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C18H28N8O/c27-18(20-12-17-23-22-16-7-2-1-5-10-26(16)17)15-13-25(24-21-15)11-8-14-6-3-4-9-19-14/h13-14,19H,1-12H2,(H,20,27)
• InChIKey: WWWUPOSXVDVPDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-2-yl)ethyl]-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-(piperidin-2-yl)ethyl]-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-piperidin-2-ylethyl)-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: 11.6128025
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.965687
• LogD (pH = 7.4): -2.5482142
• Log P: 0.08046859
• Molar Refractivity: 114.8688 cm^3
• Polarizability: 38.451736 Å^3
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.21
• LOG S: -3.05
• Polar Surface Area: 102.55 Å^2
• Rotatable Bonds: 6