1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 669094
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)Cn1nnnc1)C2C(C)C
• Canonical SMILES: O=C(N1CCc2c(C1C(C)C)[nH]c1c2cccc1)Cn1cnnn1
• InChI: InChI=1S/C17H20N6O/c1-11(2)17-16-13(12-5-3-4-6-14(12)19-16)7-8-23(17)15(24)9-22-10-18-20-21-22/h3-6,10-11,17,19H,7-9H2,1-2H3
• InChIKey: PTMYDDYYEIOQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 1-isopropyl-2-(1H-tetrazol-1-ylacetyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5582994
• LogD (pH = 7.4): 1.5582995
• Log P: 1.5582995
• Molar Refractivity: 103.5354 cm^3
• Polarizability: 35.392014 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.21
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2