N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 485854
• Molecular Formular: C14H23N9O
• Molecular Mass: 333.39212
• Monoisotopic Mass: 333.2025564
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)Cn1nnnc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)Cn1cnnn1)C
• InChI: InChI=1S/C14H23N9O/c1-10(2)7-11(17-13(24)8-22-9-16-20-21-22)14-19-18-12-3-4-15-5-6-23(12)14/h9-11,15H,3-8H2,1-2H3,(H,17,24)
• InChIKey: QQKCHIPGVQDCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2-(1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-2-(1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -2.834244
• Log P: -1.2903001
• Molar Refractivity: 101.8183 cm^3
• Polarizability: 33.118717 Å^3
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.314036
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.3193965

供应商提供(Chembridge)

• Log P: -0.59
• LOG S: -2.44
• Polar Surface Area: 115.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 2