2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 484130
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c12C(C(=O)N3Cc4c(c5c([nH]4)cccc5)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H20N6O/c25-18(14-6-3-4-9-24-17(14)20-21-22-24)23-10-8-13-12-5-1-2-7-15(12)19-16(13)11-23/h1-2,5,7,14,19H,3-4,6,8-11H2
• InChIKey: MSCUEHXTVVUAOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 2-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.368786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7501298
• LogD (pH = 7.4): 1.7501298
• Log P: 1.7501298
• Molar Refractivity: 106.8661 cm^3
• Polarizability: 36.424747 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -2.58
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 1