2-{2-methyl-3-[({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)methyl]-1H-indol-1-yl}acetamide

• ChemBase ID: 508689
• Molecular Formular: C21H23N7O
• Molecular Mass: 389.45362
• Monoisotopic Mass: 389.19640839
• SMILES: n1(c(c(c2c1cccc2)CNCCc1nc(n[nH]1)c1ccncc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C21H23N7O/c1-14-17(16-4-2-3-5-18(16)28(14)13-19(22)29)12-24-11-8-20-25-21(27-26-20)15-6-9-23-10-7-15/h2-7,9-10,24H,8,11-13H2,1H3,(H2,22,29)(H,25,26,27)
• InChIKey: SICIFXRXKQMMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-3-[({2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}amino)methyl]-1H-indol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-methyl-3-[({2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethyl}amino)methyl]indol-1-yl}acetamide
• Synonyms: 2-[2-methyl-3-({[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]amino}methyl)-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.162366
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6934996
• LogD (pH = 7.4): -0.6080092
• Log P: 1.1653366
• Molar Refractivity: 123.1004 cm^3
• Polarizability: 44.0603 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.24
• LOG S: -3.1
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 8