N-[2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 844212
• Molecular Formular: C13H22N6O
• Molecular Mass: 278.35338
• Monoisotopic Mass: 278.18550935
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCN1CCCC1
• InChI: InChI=1S/C13H22N6O/c20-13(14-6-10-18-7-3-4-8-18)11-5-1-2-9-19-12(11)15-16-17-19/h11H,1-10H2,(H,14,20)
• InChIKey: KOURREFFXYCGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-[2-(pyrrolidin-1-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-(2-pyrrolidin-1-ylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.95
• LOG S: -1.73
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 88.6433 cm^3
• Polarizability: 28.72847 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.31021
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5829012
• LogD (pH = 7.4): -0.8135781
• Log P: 0.16777104