N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 463595
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: c12n(nnn1)CCCCC2C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C16H23N7O/c1-12-17-7-9-22(12)11-16(5-6-16)10-18-15(24)13-4-2-3-8-23-14(13)19-20-21-23/h7,9,13H,2-6,8,10-11H2,1H3,(H,18,24)
• InChIKey: QHNIIUAQHFGXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.17302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6711238
• LogD (pH = 7.4): 0.09787153
• Log P: 0.34122968
• Molar Refractivity: 101.2869 cm^3
• Polarizability: 33.54686 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.24
• LOG S: -1.85
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5