N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

• ChemBase ID: 486506
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N(CCn1c(ncc1)C)C)cccc3
• Canonical SMILES: CN(C(=O)C1CCCc2c1[nH]c1c2cccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H24N4O/c1-14-21-10-11-24(14)13-12-23(2)20(25)17-8-5-7-16-15-6-3-4-9-18(15)22-19(16)17/h3-4,6,9-11,17,22H,5,7-8,12-13H2,1-2H3
• InChIKey: FZBHEVONXNYPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• IUPAC Traditional name: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide
• Synonyms: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.666063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.325719
• LogD (pH = 7.4): 2.0960615
• Log P: 2.3374088
• Molar Refractivity: 98.7409 cm^3
• Polarizability: 38.84833 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -5.15
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4