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

• ChemBase ID: 670160
• Molecular Formular: C20H24N8
• Molecular Mass: 376.45816
• Monoisotopic Mass: 376.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc3c([nH]cc3)cc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2)Cn1cncn1
• InChI: InChI=1S/C20H24N8/c1-26-19(12-28-14-21-13-23-28)24-25-20(26)16-5-8-27(9-6-16)11-15-2-3-18-17(10-15)4-7-22-18/h2-4,7,10,13-14,16,22H,5-6,8-9,11-12H2,1H3
• InChIKey: KVLBSHGUCAIRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0428023
• LogD (pH = 7.4): -0.39425805
• Log P: 1.0899059
• Molar Refractivity: 122.0089 cm^3
• Polarizability: 41.86508 Å^3
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.65
• LOG S: -1.49
• Polar Surface Area: 80.45 Å^2
• Rotatable Bonds: 5