5-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1H-indole

• ChemBase ID: 664607
• Molecular Formular: C22H27N7
• Molecular Mass: 389.49668
• Monoisotopic Mass: 389.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2cc3c([nH]cc3)cc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2)Cn1ccnc1C
• InChI: InChI=1S/C22H27N7/c1-16-23-9-12-29(16)15-21-25-26-22(27(21)2)18-6-10-28(11-7-18)14-17-3-4-20-19(13-17)5-8-24-20/h3-5,8-9,12-13,18,24H,6-7,10-11,14-15H2,1-2H3
• InChIKey: QJSBLKNOMKCJGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1H-indole
• IUPAC Traditional name: 5-[(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1H-indole
• Synonyms: 5-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5635202
• LogD (pH = 7.4): -0.1355514
• Log P: 1.5768362
• Molar Refractivity: 116.2236 cm^3
• Polarizability: 44.529648 Å^3
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -2.22
• Polar Surface Area: 67.56 Å^2
• Rotatable Bonds: 5