1-{3-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 528836
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1c(C)cccc1)CCCn1nnnc1
• Canonical SMILES: Cc1ccccc1C1N(CCCn2cnnn2)CCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H24N6/c1-16-7-2-3-8-17(16)22-21-19(18-9-4-5-10-20(18)24-21)11-14-27(22)12-6-13-28-15-23-25-26-28/h2-5,7-10,15,22,24H,6,11-14H2,1H3
• InChIKey: DBMKXDHCVAWYOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(2-methylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-{3-[1-(2-methylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1,2,3,4-tetrazole
• Synonyms: 1-(2-methylphenyl)-2-[3-(1H-tetrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.49
• LOG S: -3.89
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.6536317
• LogD (pH = 7.4): 3.2295868
• Log P: 3.5121024
• Molar Refractivity: 124.6293 cm^3
• Polarizability: 43.258068 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.271723
• H Acceptors: 4
• H Donor: 1